Structure of molecule 1153

Molecule card · MolClass #1153

LOPAC 00242

LOPAC 00242: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

4 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
(±)-Verapamil hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Verapamyl hydrochlorideFlucanozole Synergizer · compound_name
62969P.falciparum Sensitivity · compound_name
MolClass ID
1153
InChIKey
SGTNSNPWRIOYBX-UHFFFAOYSA-N
Canonical SMILES
COc2ccc(CCN(C)CCCC(C#N)(C(C)C)c1ccc(OC)c(c1)OC)cc2(OC)
Standard InChI
InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3
Stored Murcko scaffold
c1ccc(cc1)CCNCCCCc2ccccc2

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
13
CDK 2.12 · 2026-08-19
Topological polar surface area
63.95 Ų
CDK 2.12 · 2026-08-19
Molecular weight
454.603 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.967
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 · 1195

  • Flucanozole Synergizer

    Dataset #3 · Verapamyl hydrochloride

  • P.falciparum Sensitivity

    Dataset #8 · 62969

  • Microsome Clearance (AZ Hackathon)

    Dataset #31 · AZM43