Molecule card · MolClass #28788
17401214
17401214: 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
- 17401214Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28788
- InChIKey
- UTUXJAAUEQIECV-UHFFFAOYSA-N
- Canonical SMILES
- C=CCC4(O)(C(=O)N2C(c3ccc1ccccc1c3(CC2(C)(C)))=C4(C(=O)OCC))
- Standard InChI
- InChI=1S/C24H25NO4/c1-5-13-24(28)19(21(26)29-6-2)20-17-12-11-15-9-7-8-10-16(15)18(17)14-23(3,4)25(20)22(24)27/h5,7-12,28H,1,6,13-14H2,2-4H3
- Stored Murcko scaffold
- c1ccc2c(c1)ccc3C4=CC[CH]N4CCc23
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.461 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.767
- 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 · 17401214