Molecule card · MolClass #28563
4243928
4243928: 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
- 4243928Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28563
- InChIKey
- IFPGLCJIIGVIOI-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)C1(CCN(CC1)C(=O)c3ccc(C#Cc2ccccc2)o3)N4CCCCC4
- Standard InChI
- InChI=1S/C24H27N3O3/c25-23(29)24(27-15-5-2-6-16-27)13-17-26(18-14-24)22(28)21-12-11-20(30-21)10-9-19-7-3-1-4-8-19/h1,3-4,7-8,11-12H,2,5-6,13-18H2,(H2,25,29)
- Stored Murcko scaffold
- C(#Cc1ccccc1)c2oc(cc2)[CH]N3CCC(N4CCCCC4)CC3
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
- 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
- 79.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.49 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.549
- 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 · 4243928