Molecule card · MolClass #28955
859114
859114: 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
- 859114Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28955
- InChIKey
- CCBRGXWHAQRHQB-UHFFFAOYSA-N
- Canonical SMILES
- C=CCOC(=O)C4=C(C)OC(N)=C(C#N)C34(C(=O)N(CN1CCOCC1)c2ccccc23)
- Standard InChI
- InChI=1S/C23H24N4O5/c1-3-10-31-21(28)19-15(2)32-20(25)17(13-24)23(19)16-6-4-5-7-18(16)27(22(23)29)14-26-8-11-30-12-9-26/h3-7H,1,8-12,14,25H2,2H3
- Stored Murcko scaffold
- O1C=CC2(C=C1)[CH]N(c3ccccc32)CN4CCOCC4
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.461 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.187
- 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 · 859114