Molecule card · MolClass #33395
57256463
57256463: 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
- 57256463Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33395
- InChIKey
- KRSGTYDLNNZOCC-UHFFFAOYSA-N
- Canonical SMILES
- CC3CCCC(NC(=O)NC(=O)COC(=O)C=1CCC(=O)N(N=1)c2ccccc2)C3(C)
- Standard InChI
- InChI=1S/C22H28N4O5/c1-14-7-6-10-17(15(14)2)23-22(30)24-19(27)13-31-21(29)18-11-12-20(28)26(25-18)16-8-4-3-5-9-16/h3-5,8-9,14-15,17H,6-7,10-13H2,1-2H3,(H2,23,24,27,30)
- Stored Murcko scaffold
- N1=C([CH]OC[CH]N[CH]NC2CCCCC2)CC[CH]N1c3ccccc3
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 428.482 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.688
- 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 · 57256463