Molecule card · MolClass #31595
862877
862877: 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
- Imported compound names
- 862877Antifungal Pump Inhibitors · compound_name862877Mitochondrial Fusion · compound_name
- MolClass ID
- 31595
- InChIKey
- COSDPQIVGBHNIK-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CN1C=CC(=C(C#N)C1(=O))N(C)C
- Standard InChI
- InChI=1S/C11H13N3O3/c1-13(2)9-4-5-14(7-10(15)17-3)11(16)8(9)6-12/h4-5H,7H2,1-3H3
- 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 00167#18
- LOPAC 00617#472
- LOPAC 00553#582
- LOPAC 00395#915
- LOPAC 00226#959
- LOPAC 01280#1186
- Isoniazid#1578
- Betahistine mesylate#1717
- Ethionamide#1721
- Pyridoxine hydrochloride#1774
- Ricinine#1832
- Niacin#1935
- 2921-88-2#2792
- 1122-62-9#2859
- 696-54-8#2957
- 69658-91-9#2976
- 2457-47-8#3159
- 98-92-0#3270
- 5598-15-2#3439
- 141-86-6#3524
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 235.24 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.093
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 862877
Mitochondrial Fusion
Dataset #19 · 862877