Molecule card · MolClass #281

LOPAC 00205

LOPAC 00205: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: Diltiazem hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID: 281
InChIKey: HSUGRBWQSSZJOP-UHFFFAOYSA-N
Canonical SMILES: [H]C3(OC(C)=O)(C(=O)N(CCN(C)C)c1ccccc1SC3([H])(c2ccc(cc2)OC))
Standard InChI: InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3
Stored Murcko scaffold: [N]1[CH]CC(Sc2ccccc12)c3ccccc3

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.

diltiazem#1224
24813198#46575
Cl.COc1ccc(cc1)C1Sc2ccccc2N(CCN(C)C)C(=O)C1OC(C)=O#153684

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.52 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.839; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 293