Molecule card · MolClass #6519

2642-98-0

2642-98-0: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 6519
InChIKey: KIVUHCNVDWYUNP-UHFFFAOYSA-N
Canonical SMILES: Nc1cc3c4ccccc4(ccc3(c2ccccc12))
Standard InChI: InChI=1S/C18H13N/c19-18-11-17-13-6-2-1-5-12(13)9-10-15(17)14-7-3-4-8-16(14)18/h1-11H,19H2
Stored Murcko scaffold: c1ccc2c(c1)ccc3c4ccccc4ccc23

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 26.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 243.303 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.003; 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 · 2642-98-0
Ames Categorization
Dataset #6 · 2642-98-0
BetaCell Transdifferentiation
Dataset #11 · 1046629