Molecule card · MolClass #15827

1984173

1984173: 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: 15827
InChIKey: XUEUVOGSOKGQLH-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))C(=O)CSc2nc(O)c3c(C)cc(C)nc3(n2)
Standard InChI: InChI=1S/C19H19N3O4S/c1-10-7-11(2)20-17-16(10)18(24)22-19(21-17)27-9-13(23)12-5-6-14(25-3)15(8-12)26-4/h5-8H,9H2,1-4H3,(H,20,21,22,24)
Stored Murcko scaffold: n1cccc2cnc(nc12)SC[CH]c3ccccc3

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.

Cc1ccc(cc1)C(=O)CSc1nc(O)c2c(C)cc(C)nc2n1#151320

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.439 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.221; 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 · 1984173