Molecule card · MolClass #35471
862245
862245: 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
- 862245Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35471
- InChIKey
- CBFAKVBYSPKEBR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(=O)Nc2ncc3C(=O)CC(Cc3(n2))c4ccco4
- Standard InChI
- InChI=1S/C20H17N3O3/c1-12-4-6-13(7-5-12)19(25)23-20-21-11-15-16(22-20)9-14(10-17(15)24)18-3-2-8-26-18/h2-8,11,14H,9-10H2,1H3,(H,21,22,23,25)
- Stored Murcko scaffold
- n1cc2[CH]CC(c3occc3)Cc2nc1N[CH]c4ccccc4
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.
- 4259032#52082
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 85.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.942
- 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 · 862245