Molecule card · MolClass #16157

3034134

3034134: 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: 16157
InChIKey: FSOVEYYRUSIGOH-VQHVLOKHSA-N
Canonical SMILES: O=C(C=Cc1ccco1)Nc3ccc4NC2CCCCN2C(=O)c4(c3)
Standard InChI: InChI=1S/C19H17N3O3/c23-18(9-7-14-4-3-11-25-14)20-13-6-8-16-15(12-13)19(24)22-10-2-1-5-17(22)21-16/h3-4,6-9,11-12H,1-2,5,10H2,(H,20,23)/b9-7+
Stored Murcko scaffold: N=1c2ccc(cc2[CH]N3C1CCCC3)N[CH]C=Cc4occc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 335.357 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.08; 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.

Auto-fluorescence Prediction
Dataset #13 · 3034134