Molecule card · MolClass #15379

1924141

1924141: 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: 15379
InChIKey: YTPVDIFSDYHNSS-VGOFMYFVSA-N
Canonical SMILES: CCNC(=O)CC2C(O)=NC(=NN=Cc1ccco1)S2
Standard InChI: InChI=1S/C12H14N4O3S/c1-2-13-10(17)6-9-11(18)15-12(20-9)16-14-7-8-4-3-5-19-8/h3-5,7,9H,2,6H2,1H3,(H,13,17)(H,15,16,18)/b14-7+
Stored Murcko scaffold: N(N=C1N=CCS1)=Cc2occc2

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 294.331 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.53; 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 · 1924141