Molecule card · MolClass #30428
24798139
24798139: 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
- 24798139Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30428
- InChIKey
- IALVPKPBUFUDBQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)n2cc(cn2)CN(C)Cc4nc(Cc3cccc(F)c3)no4
- Standard InChI
- InChI=1S/C22H22FN5O2/c1-27(13-17-12-24-28(14-17)19-7-4-8-20(11-19)29-2)15-22-25-21(26-30-22)10-16-5-3-6-18(23)9-16/h3-9,11-12,14H,10,13,15H2,1-2H3
- Stored Murcko scaffold
- n1oc(nc1Cc2ccccc2)CNCc3cnn(c3)-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.
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.609
- 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 · 24798139