Molecule card · MolClass #29370
24796598
24796598: 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
- 24796598Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29370
- InChIKey
- DOKQGIRVWSSXKL-UHFFFAOYSA-N
- Canonical SMILES
- COCCCNC(NCCCNc1nc2cc(C)cc(C)c2(cc1(C#N)))=S
- Standard InChI
- InChI=1S/C20H27N5OS/c1-14-10-15(2)17-12-16(13-21)19(25-18(17)11-14)22-6-4-7-23-20(27)24-8-5-9-26-3/h10-12H,4-9H2,1-3H3,(H,22,25)(H2,23,24,27)
- 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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.528 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.537
- 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 · 24796598