Molecule card · MolClass #30850
862172
862172: 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
- 862172Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30850
- InChIKey
- DPNUGJSSHMLGNP-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCCC(C1(C))N3C(=O)NC(NC(=O)c2ccco2)(C3(=O))C(F)(F)F
- Standard InChI
- InChI=1S/C17H20F3N3O4/c1-9-5-3-6-11(10(9)2)23-14(25)16(17(18,19)20,22-15(23)26)21-13(24)12-7-4-8-27-12/h4,7-11H,3,5-6H2,1-2H3,(H,21,24)(H,22,26)
- Stored Murcko scaffold
- o1cccc1[CH]NC2[CH]N([CH]N2)C3CCCCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.013
- 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 · 862172