Molecule card · MolClass #8608
94739-29-4
94739-29-4: 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
- 8608
- InChIKey
- WTOVRSWDBLIFHU-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C2=C(C)NC(COC(N)=O)=C(C(=O)OC(C)C)C2(c1cccc(c1Cl)Cl)
- Standard InChI
- InChI=1S/C20H22Cl2N2O6/c1-9(2)30-19(26)16-13(8-29-20(23)27)24-10(3)14(18(25)28-4)15(16)11-6-5-7-12(21)17(11)22/h5-7,9,15,24H,8H2,1-4H3,(H2,23,27)
- 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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 457.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.365
- 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 · 94739-29-4