Molecule card · MolClass #17817

1713395

1713395: 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: 17817
InChIKey: VEGZAFBOIOWZPE-UHFFFAOYSA-N
Canonical SMILES: CSc2nc1ccc(cc1s2)NC(=O)CN3C(=O)CCC3(=O)
Standard InChI: InChI=1S/C14H13N3O3S2/c1-21-14-16-9-3-2-8(6-10(9)22-14)15-11(18)7-17-12(19)4-5-13(17)20/h2-3,6H,4-5,7H2,1H3,(H,15,18)
Stored Murcko scaffold: n1csc2cc(ccc12)N[CH]CN3[CH]CC[CH]3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 335.404 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.392; 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 · 1713395