Molecule card · MolClass #6262

NOCAS_M157

NOCAS_M157: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 6262
InChIKey: QTQWMSOQOSJFBV-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)CCCC(C)Nc2cc(cc1cccnc12)OC
Standard InChI: InChI=1S/C19H29N3O/c1-5-22(6-2)12-8-9-15(3)21-18-14-17(23-4)13-16-10-7-11-20-19(16)18/h7,10-11,13-15,21H,5-6,8-9,12H2,1-4H3
Stored Murcko scaffold: n1cccc2ccccc12

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 37.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 315.454 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.561; 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.

Toxicity Benchmark
Dataset #5 · NOCAS_M157
Ames Categorization
Dataset #6 · 491-92-9