Molecule card · MolClass #7458

1982-49-6

1982-49-6: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 7458
InChIKey: JXVIIQLNUPXOII-UHFFFAOYSA-N
Canonical SMILES: CC2CCCCC2(NC(=O)Nc1ccccc1)
Standard InChI: InChI=1S/C14H20N2O/c1-11-7-5-6-10-13(11)16-14(17)15-12-8-3-2-4-9-12/h2-4,8-9,11,13H,5-7,10H2,1H3,(H2,15,16,17)
Stored Murcko scaffold: c1ccc(cc1)N[CH]NC2CCCCC2

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.

24828120#49037
24829980#49087
17432524#50837
14744206#51404
CD 00707#80363

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 232.322 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.041; 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 · 1982-49-6