Molecule card · MolClass #16975

3028976

3028976: 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: 16975
InChIKey: BAPURZJISUOWOH-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc4nc(c1ccc(cc1)SC)c(NC2CCCCC2)n4(c3)
Standard InChI: InChI=1S/C21H25N3S/c1-15-8-13-19-23-20(16-9-11-18(25-2)12-10-16)21(24(19)14-15)22-17-6-4-3-5-7-17/h8-14,17,22H,3-7H2,1-2H3
Stored Murcko scaffold: n1c2ccccn2c(NC3CCCCC3)c1-c4ccccc4

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.51 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.974; 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 · 3028976