Molecule card · MolClass #32859
49819059
49819059: 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
- 49819059Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32859
- InChIKey
- FGKOLXOUFCNRIO-FGZHOGPDSA-N
- Canonical SMILES
- CCc3ccc4nc(C)cc(C(=O)N1CCC(C(O)C1)N2CCC(O)CC2)c4(c3)
- Standard InChI
- InChI=1S/C23H31N3O3/c1-3-16-4-5-20-18(13-16)19(12-15(2)24-20)23(29)26-11-8-21(22(28)14-26)25-9-6-17(27)7-10-25/h4-5,12-13,17,21-22,27-28H,3,6-11,14H2,1-2H3/t21-,22-/m1/s1
- Stored Murcko scaffold
- n1ccc([CH]N2CCC(N3CCCCC3)CC2)c4ccccc14
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.511 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.088
- 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 · 49819059