Molecule card · MolClass #34742
26664308
26664308: 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
- 26664308Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34742
- InChIKey
- DNQCQDKYXIGPBU-MOSHPQCFSA-N
- Canonical SMILES
- CN(C)c1ccc(cc1)C=C2C=C(OC2(=O))c3ccc4CCCCc4(c3)
- Standard InChI
- InChI=1S/C23H23NO2/c1-24(2)21-11-7-16(8-12-21)13-20-15-22(26-23(20)25)19-10-9-17-5-3-4-6-18(17)14-19/h7-15H,3-6H2,1-2H3/b20-13-
- Stored Murcko scaffold
- O1[CH]C(=Cc2ccccc2)C=C1c3ccc4c(c3)CCCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.9
- 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 · 26664308