Structure of molecule 152

Molecule card · MolClass #152

LOPAC 00725

LOPAC 00725: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

4 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Betaxolol hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Betaxolol hydrochlorideFlucanozole Synergizer · compound_name
107952P.falciparum Sensitivity · compound_name
MolClass ID
152
InChIKey
NWIUTZDMDHAVTP-UHFFFAOYSA-N
Canonical SMILES
CC(C)NCC(O)COc2ccc(CCOCC1CC1)cc2
Standard InChI
InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3
Stored Murcko scaffold
O(CCc1ccccc1)CC2CC2

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
50.72 Ų
CDK 2.12 · 2026-08-19
Molecular weight
307.428 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.366
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 · 159

  • Flucanozole Synergizer

    Dataset #3 · Betaxolol hydrochloride

  • P.falciparum Sensitivity

    Dataset #8 · 107952

  • Microsome Clearance (AZ Hackathon)

    Dataset #31 · AZM258