Molecule card · MolClass #35075
17505674
17505674: 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
- 17505674Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35075
- InChIKey
- TUXNHFUXZNQYFF-UHFFFAOYSA-N
- Canonical SMILES
- CCCOP(=O)(c1ccc(cc1)N(C)C)C(Nc2ccccc2)c3ccc(cc3)N(C)C
- Standard InChI
- InChI=1S/C26H34N3O2P/c1-6-20-31-32(30,25-18-16-24(17-19-25)29(4)5)26(27-22-10-8-7-9-11-22)21-12-14-23(15-13-21)28(2)3/h7-19,26-27H,6,20H2,1-5H3
- Stored Murcko scaffold
- c1ccc(cc1)NC(Pc2ccccc2)c3ccccc3
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.
- 17513400#50424
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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 451.542 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.762
- 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 · 17505674