Molecule card · MolClass #17266

1912108

1912108: 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: 17266
InChIKey: VFEPFYSOVIHKJV-UHFFFAOYSA-N
Canonical SMILES: Cc1nc(N)nc(c1Cl)SCc2ccccc2Cl
Standard InChI: InChI=1S/C12H11Cl2N3S/c1-7-10(14)11(17-12(15)16-7)18-6-8-4-2-3-5-9(8)13/h2-5H,6H2,1H3,(H2,15,16,17)
Stored Murcko scaffold: n1cnc(SCc2ccccc2)cc1

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.

241840#11183
49676558#31513
24834862#39639

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 300.208 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.36; 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 · 1912108