Molecule card · MolClass #34948
17516591
17516591: 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
- 17516591Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34948
- InChIKey
- ZDGOXDDEKRMVBJ-ZHACJKMWSA-N
- Canonical SMILES
- CCOC(=O)C3C(=O)C=C(C=Cc1ccc(cc1)N(C)C)CC3(c2ccccc2)
- Standard InChI
- InChI=1S/C25H27NO3/c1-4-29-25(28)24-22(20-8-6-5-7-9-20)16-19(17-23(24)27)11-10-18-12-14-21(15-13-18)26(2)3/h5-15,17,22,24H,4,16H2,1-3H3/b11-10+
- Stored Murcko scaffold
- c1ccc(cc1)C=CC2=C[CH]CC(c3ccccc3)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.488 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.56
- 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 · 17516591