Structure of molecule 972

Molecule card · MolClass #972

LOPAC 01182

LOPAC 01182: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

7 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
Raloxifene hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Raloxifene hydrochlorideFlucanozole Synergizer · compound_name
Raloxifene hydrochlorideCompound accumulation in C. elegans · compound_name
54900P.falciparum Sensitivity · compound_name
HMDB12284Metabolite Likeness · compound_name
MolClass ID
972
InChIKey
GZUITABIAKMVPG-UHFFFAOYSA-N
Canonical SMILES
Oc1ccc(cc1)c5c(C(=O)c2ccc(cc2)OCCN3CCCCC3)c4ccc(O)cc4s5
Standard InChI
InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2
Stored Murcko scaffold
O(c1ccc(cc1)[CH]c2c(sc3ccccc32)-c4ccccc4)CCN5CCCCC5

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
98.24 Ų
CDK 2.12 · 2026-08-19
Molecular weight
473.585 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.654
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 1009

  • Flucanozole Synergizer

    Dataset #3 · Raloxifene hydrochloride

  • Compound accumulation in C. elegans

    Dataset #4 · -1.59923808917485

  • P.falciparum Sensitivity

    Dataset #8 · 54900

  • BetaCell Transdifferentiation

    Dataset #11 · 1694

  • Metabolite Likeness

    Dataset #15 · HMDB12284

  • Microsome Clearance (AZ Hackathon)

    Dataset #31 · AZM70