Molecule card · MolClass #6012
2564-83-2
2564-83-2: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 6012
- InChIKey
- VUZNLSBZRVZGIK-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CCCC(C)(C)N1(O))
- Standard InChI
- InChI=1S/C9H19NO/c1-8(2)6-5-7-9(3,4)10(8)11/h11H,5-7H2,1-4H3
- Stored Murcko scaffold
- N1CCCCC1
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.
- LOPAC 00592#11
- LOPAC 00866#395
- LOPAC 00597#640
- LOPAC 01032#705
- LOPAC 00375#764
- LOPAC 01141#866
- LOPAC 00387#890
- LOPAC 00596#948
- (cis-) Nanophine#1831
- 100-75-4#2863
- 57541-73-8#3049
- 2226-96-2#3085
- 55556-85-9#3725
- 55556-93-9#4284
- 14691-88-4#4445
- 65445-61-6#4980
- 13603-07-1#5810
- 65445-60-5#5847
- 15104-03-7#6476
- 7247-89-4#7266
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- 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
- 23.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 157.254 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.793
- 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 · 2564-83-2
Ames Categorization
Dataset #6 · 2564-83-2