Molecule card · MolClass #17880

1597397

1597397: 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: 17880
InChIKey: BSZKNSIFOUMRCY-UHFFFAOYSA-N
Canonical SMILES: CC(C)N1CCc3c(C1)sc4NC(N(c2ccccc2)C(=O)c34)SCc5ccc(cc5)Cl
Standard InChI: InChI=1S/C25H24ClN3OS2/c1-16(2)28-13-12-20-21(14-28)32-23-22(20)24(30)29(19-6-4-3-5-7-19)25(27-23)31-15-17-8-10-18(26)11-9-17/h3-11,16H,12-15H2,1-2H3
Stored Murcko scaffold: N=1c2sc3c(c2[CH]N(C1SCc4ccccc4)c5ccccc5)CCNC3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 482.064 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.264; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1597397