Molecule card · MolClass #17481

1919943

1919943: 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: 17481
InChIKey: WKHMNSNUCATYOO-ZHZULCJRSA-N
Canonical SMILES: Cc1ccccc1N3C(=O)C(=NNc2ccc(cc2)S(=O)(=O)O)C(=O)NC3=S
Standard InChI: InChI=1S/C17H14N4O5S2/c1-10-4-2-3-5-13(10)21-16(23)14(15(22)18-17(21)27)20-19-11-6-8-12(9-7-11)28(24,25)26/h2-9,19H,1H3,(H,18,22,27)(H,24,25,26)/b20-14-
Stored Murcko scaffold: N(Nc1ccccc1)=C2[CH]N[CH]N([CH]2)c3ccccc3

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 168.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 418.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.311; 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 · 1919943