Molecule card · MolClass #14833

2066396

2066396: 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: 14833
InChIKey: JPJQDNBPWJBJLN-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)n2cnnc2SCc4nc3ncccn3c4Cl
Standard InChI: InChI=1S/C15H11ClN6S/c16-13-12(19-14-17-7-4-8-21(13)14)9-23-15-20-18-10-22(15)11-5-2-1-3-6-11/h1-8,10H,9H2
Stored Murcko scaffold: n1nc(SCc2nc3ncccn3c2)n(c1)-c4ccccc4

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.

14743269#30083
857424#40462

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.808 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.162; 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 · 2066396