Molecule card · MolClass #3310

92279-99-7

92279-99-7: 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: 3310
InChIKey: YGGULVUHCHQZKZ-UHFFFAOYSA-N
Canonical SMILES: COc3cccc2c3(nc1ccccc1c2(NCCCNCCCl))
Standard InChI: InChI=1S/C19H22ClN3O/c1-24-17-9-4-7-15-18(22-12-5-11-21-13-10-20)14-6-2-3-8-16(14)23-19(15)17/h2-4,6-9,21H,5,10-13H2,1H3,(H,22,23)
Stored Murcko scaffold: n1c2ccccc2cc3ccccc13

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.851 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.778; 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 · 92279-99-7
Ames Categorization
Dataset #6 · 92279-99-7