Molecule card · MolClass #7169
NOCAS_M573
NOCAS_M573: 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
- 7169
- InChIKey
- NIMLQBUJDJZYEJ-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(CC(C)(CN=C=O)C1)N=C=O)
- Standard InChI
- InChI=1S/C12H18N2O2/c1-11(2)4-10(14-9-16)5-12(3,6-11)7-13-8-15/h10H,4-7H2,1-3H3
- Stored Murcko scaffold
- C1CCCCC1
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 00333#80
- LOPAC 00590#524
- LOPAC 01081#756
- Tranexamic acid#1528
- Quinic acid#2020
- NOCAS_M498#2566
- 1551-44-6#2583
- 98-94-2#2828
- 77-95-2#3420
- 15356-70-4#3973
- 86334-96-5#4053
- 13909-09-6#4240
- NOCAS_M550#4477
- NOCAS_M537#4703
- 3385-21-5#4728
- 86334-95-4#4884
- 112653-29-9#4972
- 80-47-7#5421
- 3173-53-3#5448
- 108-93-0#5473
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 58.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 222.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.964
- 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_M573
Ames Categorization
Dataset #6 · 4098-71-9