Molecule card · MolClass #29858
24839003
24839003: 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
- 24839003Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29858
- InChIKey
- LBOPPVHNGFXFDM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCC23(CC1CC(CC(C1)C2)C3))c4cc5NC(CC(n5(n4))C(F)(F)F)c6ccco6
- Standard InChI
- InChI=1S/C23H27F3N4O2/c24-23(25,26)19-7-16(18-2-1-3-32-18)28-20-8-17(29-30(19)20)21(31)27-12-22-9-13-4-14(10-22)6-15(5-13)11-22/h1-3,8,13-16,19,28H,4-7,9-12H2,(H,27,31)
- Stored Murcko scaffold
- n1c([CH]NCC23CC4CC(CC(C4)C2)C3)cc5NC(c6occc6)CCn15
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 448.482 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.196
- 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 · 24839003