Molecule card · MolClass #30535
14729635
14729635: 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
- 14729635Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30535
- InChIKey
- VTLRJVJJWPDFOR-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc1nc(c(C#N)c(N)c1c(c2)OC)C(F)(F)C(F)(F)F
- Standard InChI
- InChI=1S/C14H10F5N3O2/c1-23-6-3-8-10(9(4-6)24-2)11(21)7(5-20)12(22-8)13(15,16)14(17,18)19/h3-4H,1-2H3,(H2,21,22)
- Stored Murcko scaffold
- n1cccc2ccccc12
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 00503#298
- LOPAC 01328#316
- LOPAC 00360#389
- LOPAC 00915#463
- LOPAC 00372#650
- Dibucaine#1386
- Primaquine diphosphate#1497
- Clioquinol#1952
- CHLOROXINE#2112
- CLOXYQUIN#2123
- CHLOROACETOXYQUINOLINE#2125
- BROXYQUINOLINE#2252
- 578-66-5#2549
- 611-35-8#2556
- 56961-79-6#2700
- 59-00-7#2745
- 580-17-6#2771
- 612-57-7#2789
- 523-61-5#2842
- 16650-32-1#2997
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.241 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.756
- 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 · 14729635