Molecule card · MolClass #8431

91897-48-2

91897-48-2: 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

MolClass ID: 8431
InChIKey: INGYAWPTEWYFHI-FUHWJXTLSA-N
Canonical SMILES: C=CCn4cc2CC1C(C=C(CO)CN1(C))c3cccc4(c23)
Standard InChI: InChI=1S/C19H22N2O/c1-3-7-21-11-14-9-18-16(8-13(12-22)10-20(18)2)15-5-4-6-17(21)19(14)15/h3-6,8,11,16,18,22H,1,7,9-10,12H2,2H3/t16-,18+/m0/s1
Stored Murcko scaffold: c1cc2[nH]cc3c2c(c1)C4C=CCNC4C3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 28.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 294.391 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.071; 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.

Ames Categorization
Dataset #6 · 91897-48-2