Molecule card · MolClass #8237
86780-90-7
86780-90-7: 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
- 8237
- InChIKey
- NCUCGYYHUFIYNU-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C2=C(C)NC(C)=C(C(=O)OCC(C)=O)C2(c1ccccc1[N+](=O)[O-])
- Standard InChI
- InChI=1S/C19H20N2O7/c1-10(22)9-28-19(24)16-12(3)20-11(2)15(18(23)27-4)17(16)13-7-5-6-8-14(13)21(25)26/h5-8,17,20H,9H2,1-4H3
- Stored Murcko scaffold
- c1ccc(cc1)C2C=CNC=C2
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 00176#145
- LOPAC 00927#455
- LOPAC 01321#695
- LOPAC 00213#749
- LOPAC 00216#808
- LOPAC 00217#818
- nitrendipine#1228
- Nemadipine-A#2096
- Analog 6#2097
- Analog 1#2098
- AMLODIPINE BESYLATE#2267
- Nemadipine-B#2355
- VI#2366
- Analog 7#2367
- Analog 5#2368
- V#2369
- Analog 19#2370
- IV#2371
- I#2372
- Analog 4#2373
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.952
- 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.
Ames Categorization
Dataset #6 · 86780-90-7