Molecule card · MolClass #32570
26660610
26660610: 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
- 26660610Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32570
- InChIKey
- MIKPWGHCRIONHN-MZJWZYIUSA-N
- Canonical SMILES
- O=C4c5c1nc6ccccc6(nc1n(N=Cc2ccncc2)c5(N=CN4(c3ccccc3)))
- Standard InChI
- InChI=1S/C24H15N7O/c32-24-20-21-23(29-19-9-5-4-8-18(19)28-21)31(27-14-16-10-12-25-13-11-16)22(20)26-15-30(24)17-6-2-1-3-7-17/h1-15H/b27-14+
- Stored Murcko scaffold
- n1ccc(C=Nn2c3N=CN([CH]c3c4nc5ccccc5nc42)c6ccccc6)cc1
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
- 7
- 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
- 88.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.679
- 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 · 26660610