Molecule card · MolClass #15077

1190390

1190390: 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: 15077
InChIKey: KMFFLCUTWNYWOZ-UHFFFAOYSA-N
Canonical SMILES: CCSc2nc(Oc1ccc(C)cc1)c4c(n2)c3c(C)cc(C)nc3s4
Standard InChI: InChI=1S/C20H19N3OS2/c1-5-25-20-22-16-15-12(3)10-13(4)21-19(15)26-17(16)18(23-20)24-14-8-6-11(2)7-9-14/h6-10H,5H2,1-4H3
Stored Murcko scaffold: n1cnc2c(sc3ncccc32)c1Oc4ccccc4

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.517 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.554; 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 · 1190390