Molecule card · MolClass #15882

1519155

1519155: 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: 15882
InChIKey: VWFJPGHKRXMPGJ-UHFFFAOYSA-N
Canonical SMILES: Nc2nnc(Cc1ccc(cc1Cl)Cl)s2
Standard InChI: InChI=1S/C9H7Cl2N3S/c10-6-2-1-5(7(11)4-6)3-8-13-14-9(12)15-8/h1-2,4H,3H2,(H2,12,14)
Stored Murcko scaffold: n1nc(sc1)Cc2ccccc2

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.

1496713#15861
14743584#33575

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 260.144 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.138; 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 · 1519155