Molecule card · MolClass #31155
24806023
24806023: 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
- 24806023Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31155
- InChIKey
- MVKIKXJENZGNHI-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C(=O)N(Nc1ccccc1(C))c2ccccc2(C)
- Standard InChI
- InChI=1S/C18H20N2O3/c1-4-23-18(22)17(21)20(16-12-8-6-10-14(16)3)19-15-11-7-5-9-13(15)2/h5-12,19H,4H2,1-3H3
- Stored Murcko scaffold
- [N](Nc1ccccc1)c2ccccc2
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.129
- 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 · 24806023