Molecule card · MolClass #34762
26660660
26660660: 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
- 26660660Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34762
- InChIKey
- XJNDWPSMEKQHSX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1noc(C)c1C(=O)N2CCC5(CC2)(Oc6ccc(F)cc6(C(=O)C35(CC(=NO3)c4ccc(cc4)Cl)))
- Standard InChI
- InChI=1S/C27H23ClFN3O5/c1-15-23(16(2)36-30-15)25(34)32-11-9-26(10-12-32)27(24(33)20-13-19(29)7-8-22(20)35-26)14-21(31-37-27)17-3-5-18(28)6-4-17/h3-8,13H,9-12,14H2,1-2H3
- Stored Murcko scaffold
- n1occ(c1)[CH]N2CCC3(Oc4ccccc4[CH]C53ON=C(c6ccccc6)C5)CC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 523.941 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.949
- 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 · 26660660