Molecule card · MolClass #26439
26732569
26732569: 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
- 26732569Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26439
- InChIKey
- YGWHMSNGVVTUIT-UHFFFAOYSA-N
- Canonical SMILES
- COc2cccc1CC3C4C(CC(C(C#N)N3(C(CO)c12))N4(C))C(=O)O
- Standard InChI
- InChI=1S/C19H23N3O4/c1-21-12-7-11(19(24)25)18(21)13-6-10-4-3-5-16(26-2)17(10)15(9-23)22(13)14(12)8-20/h3-5,11-15,18,23H,6-7,9H2,1-2H3,(H,24,25)
- Stored Murcko scaffold
- c1ccc2c(c1)CN3CC4NC(CC4)C3C2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.404 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.164
- 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 · 26732569