Molecule card · MolClass #34962
17516037
17516037: 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
- 17516037Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34962
- InChIKey
- IVBJAQDHKPDFGC-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1ccc(cc1)CNC(=O)COC(=O)CCC2CCCC2
- Standard InChI
- InChI=1S/C19H25NO5/c1-24-19(23)16-9-6-15(7-10-16)12-20-17(21)13-25-18(22)11-8-14-4-2-3-5-14/h6-7,9-10,14H,2-5,8,11-13H2,1H3,(H,20,21)
- Stored Murcko scaffold
- O([CH]CCC1CCCC1)C[CH]NCc2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.756
- 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 · 17516037