Molecule card · MolClass #35467
862648
862648: 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
- Imported compound names
- 862648Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35467
- InChIKey
- VXHKKSYXIBNAMS-NSHDSACASA-N
- Canonical SMILES
- COC(=O)C(CCSC)NC(=O)NCc1ccccn1
- Standard InChI
- InChI=1S/C13H19N3O3S/c1-19-12(17)11(6-8-20-2)16-13(18)15-9-10-5-3-4-7-14-10/h3-5,7,11H,6,8-9H2,1-2H3,(H2,15,16,18)/t11-/m0/s1
- 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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.097
- 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 · 862648