Molecule card · MolClass #5829

NOCAS_M290

NOCAS_M290: 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: 5829
InChIKey: PVJBULRDYUGSDW-UHFFFAOYSA-N
Canonical SMILES: c1ccc4c(c1)c2ccccc2c5C6NC6(c3ccccc3c45)
Standard InChI: InChI=1S/C22H15N/c1-3-9-15-13(7-1)14-8-2-4-10-16(14)20-19(15)17-11-5-6-12-18(17)21-22(20)23-21/h1-12,21-23H
Stored Murcko scaffold: c1ccc2c(c1)c3ccccc3c4c2-c5ccccc5C6NC46

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.

No other molecules currently have this stored scaffold.

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: 293.362 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.69; 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_M290
Ames Categorization
Dataset #6 · 132335-20-7