Molecule card · MolClass #15473

1965384

1965384: 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: 15473
InChIKey: WBLYYAVKWSXLLB-UHFFFAOYSA-N
Canonical SMILES: Cc1nc(cs1)c3c(C)onc3(C(=O)NNC(=O)c2ccsc2)
Standard InChI: InChI=1S/C14H12N4O3S2/c1-7-11(10-6-23-8(2)15-10)12(18-21-7)14(20)17-16-13(19)9-3-4-22-5-9/h3-6H,1-2H3,(H,16,19)(H,17,20)
Stored Murcko scaffold: n1occ(c1[CH]NN[CH]c2cscc2)-c3ncsc3

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: 4; 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: 153.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.403 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.001; 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 · 1965384