Molecule card · MolClass #31971
4242166
4242166: 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
- 4242166Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31971
- InChIKey
- XVGGOZBYIJWHMU-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1ccc(cc1)C3CC(=O)NC=2CCCC(=O)C=23
- Standard InChI
- InChI=1S/C17H17NO4/c1-22-17(21)11-7-5-10(6-8-11)12-9-15(20)18-13-3-2-4-14(19)16(12)13/h5-8,12H,2-4,9H2,1H3,(H,18,20)
- Stored Murcko scaffold
- c1ccc(cc1)C2C=3[CH]CCCC3N[CH]C2
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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.898
- 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 · 4242166