Molecule card · MolClass #28939
24808085
24808085: 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
- 24808085Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28939
- InChIKey
- RTRQAZJMUXWULD-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC(C)(C)N3C(=O)C(=O)c2cc(cc1c23)OC(=O)c4ccco4
- Standard InChI
- InChI=1S/C19H15NO5/c1-10-9-19(2,3)20-15-12(10)7-11(8-13(15)16(21)17(20)22)25-18(23)14-5-4-6-24-14/h4-9H,1-3H3
- Stored Murcko scaffold
- o1cccc1[CH]Oc2cc3ccn4c3c(C=CC4)c2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.247
- 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 · 24808085