Molecule card · MolClass #4812

NOCAS_M143

NOCAS_M143: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 4812
InChIKey: YWDZSKFLDHWNEP-UHFFFAOYSA-N
Canonical SMILES: Cc3c5ccccc5(cc4c1ccccc1C2NC2c34)
Standard InChI: InChI=1S/C19H15N/c1-11-13-7-3-2-6-12(13)10-16-14-8-4-5-9-15(14)18-19(20-18)17(11)16/h2-10,18-20H,1H3
Stored Murcko scaffold: c1ccc2cc3c(cc2c1)-c4ccccc4C5NC35

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 21.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 257.33 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.861; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · NOCAS_M143
Ames Categorization
Dataset #6 · 71382-45-1