Molecule card · MolClass #5375
61034-40-0
61034-40-0: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 5375
- InChIKey
- FDCJUXDANKKYRM-UHFFFAOYSA-N
- Canonical SMILES
- CC1CN(CC(C)N1C(=O)c2ccccc2)N=O
- Standard InChI
- InChI=1S/C13H17N3O2/c1-10-8-15(14-18)9-11(2)16(10)13(17)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)[CH]N2CCNCC2
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.
- 2616-2036#24898
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.023
- 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 · 61034-40-0