Molecule card · MolClass #30658
17507700
17507700: 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
- 17507700Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30658
- InChIKey
- MGIXZCJBXIHKQQ-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N4c5ccc(cc5(C1C=CCC1C4(c3cccc2ccccc23)))Cl
- Standard InChI
- InChI=1S/C24H20ClNO/c1-15(27)26-23-13-12-17(25)14-22(23)19-9-5-11-21(19)24(26)20-10-4-7-16-6-2-3-8-18(16)20/h2-10,12-14,19,21,24H,11H2,1H3
- Stored Murcko scaffold
- [N]1c2ccccc2C3C=CCC3C1c4cccc5ccccc54
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.876 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.947
- 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 · 17507700