Molecule card · MolClass #5390

81593-15-9

81593-15-9: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 5390
InChIKey: RVZHGYYMTIKPPB-UHFFFAOYSA-N
Canonical SMILES: c1ccc3c(c1)c2ccccc2C4C3N4Cl
Standard InChI: InChI=1S/C14H10ClN/c15-16-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16/h1-8,13-14H
Stored Murcko scaffold: c1ccc2c(c1)-c3ccccc3C4NC24

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 3.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 227.689 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.941; 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.

Toxicity Benchmark
Dataset #5 · 81593-15-9
Ames Categorization
Dataset #6 · 81593-15-9