Molecule card · MolClass #17907

1943731

1943731: 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: 17907
InChIKey: MLPYDYOVNPJGEW-UXBLZVDNSA-N
Canonical SMILES: CCOc2cc(C=C1NC(NC1(=O))=S)cc(c2(OCC))Cl
Standard InChI: InChI=1S/C14H15ClN2O3S/c1-3-19-11-7-8(5-9(15)12(11)20-4-2)6-10-13(18)17-14(21)16-10/h5-7H,3-4H2,1-2H3,(H2,16,17,18,21)/b10-6+
Stored Murcko scaffold: c1ccc(cc1)C=C2[CH]N[CH]N2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 91.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 326.8 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.561; 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 · 1943731