Molecule card · MolClass #4971

57309-38-3

57309-38-3: 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: 4971
InChIKey: BVOCAILAAUHOPC-UHFFFAOYSA-N
Canonical SMILES: CC4(c1ccccc1)(C(=Nc2ccccc2)c3ccccc3N4(O))
Standard InChI: InChI=1S/C21H18N2O/c1-21(16-10-4-2-5-11-16)20(22-17-12-6-3-7-13-17)18-14-8-9-15-19(18)23(21)24/h2-15,24H,1H3
Stored Murcko scaffold: N(c1ccccc1)=C2c3ccccc3NC2c4ccccc4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 35.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.381 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.056; 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 · 57309-38-3