Molecule card · MolClass #17554

1911106

1911106: 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: 17554
InChIKey: WJJFWEQXRULRQN-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NNC(=O)c3cc2cc4ccccc4(nc2s3)
Standard InChI: InChI=1S/C19H15N3O3S2/c1-12-6-8-15(9-7-12)27(24,25)22-21-18(23)17-11-14-10-13-4-2-3-5-16(13)20-19(14)26-17/h2-11,22H,1H3,(H,21,23)
Stored Murcko scaffold: n1c2sc([CH]NNSc3ccccc3)cc2cc4ccccc14

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.474 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.439; 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 · 1911106