Molecule card · MolClass #29781
85146098
85146098: 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
- 85146098Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29781
- InChIKey
- XIHNPVJFZXLPOA-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)C4CCN(Cc2cc(COCc1ccccc1)c3cccnc3(c2(O)))C4
- Standard InChI
- InChI=1S/C24H29N3O2/c1-26(2)21-10-12-27(15-21)14-19-13-20(17-29-16-18-7-4-3-5-8-18)22-9-6-11-25-23(22)24(19)28/h3-9,11,13,21,28H,10,12,14-17H2,1-2H3
- Stored Murcko scaffold
- n1cccc2c1cc(cc2COCc3ccccc3)CN4CCCC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.507 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.926
- 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 · 85146098