Molecule card · MolClass #16656

1975896

1975896: 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: 16656
InChIKey: XUYAAHDLTRVDLT-UHFFFAOYSA-N
Canonical SMILES: COc2cc(C)nc(NC(=O)NS(=O)(=O)C1C(C)CC(NC1Cl)Cl)n2
Standard InChI: InChI=1S/C13H13Cl2N5O4S/c1-6-4-8(14)17-11(15)10(6)25(22,23)20-13(21)19-12-16-7(2)5-9(18-12)24-3/h4-5H,1-3H3,(H2,16,18,19,20,21)
Stored Murcko scaffold: n1cccc(SN[CH]Nc2ncccn2)c1

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.246 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.076; 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 · 1975896