Molecule card · MolClass #17582

2068377

2068377: 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: 17582
InChIKey: JZPKDROWCSGZJB-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)CN3c1ccc(C)cc1SC3(=NC(=O)c2ccccc2Br)
Standard InChI: InChI=1S/C19H17BrN2O3S/c1-3-25-17(23)11-22-15-9-8-12(2)10-16(15)26-19(22)21-18(24)13-6-4-5-7-14(13)20/h4-10H,3,11H2,1-2H3
Stored Murcko scaffold: N([CH]c1ccccc1)=C2Sc3ccccc3N2

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.

1918311#13142
22402403#31748
14739786#47079
7970179#47219
14739732#47319

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.32 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.761; 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 · 2068377