Molecule card · MolClass #29493
85149129
85149129: 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
- 85149129Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29493
- InChIKey
- PRTWBOPTBXPVPM-UHFFFAOYSA-N
- Canonical SMILES
- CC4(C)(CC3C4(CCC2(O)(CC3(C)(CCC2(N(O)c1ccc(cn1)C(=O)NCCO)))))
- Standard InChI
- InChI=1S/C23H35N3O4/c1-21(2)12-17-16(21)6-9-23(29)14-22(17,3)8-7-18(23)26(30)19-5-4-15(13-25-19)20(28)24-10-11-27/h4-5,13,16-18,27,29-30H,6-12,14H2,1-3H3,(H,24,28)
- Stored Murcko scaffold
- n1ccccc1NC2CCC3CC2CCC4CCC43
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.543 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.837
- 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 · 85149129