Molecule card · MolClass #32788
4242597
4242597: 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
- 4242597Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32788
- InChIKey
- YKQDHFNIQRMUPX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))OCCn3cc(C(=N)NO)c2ccccc23
- Standard InChI
- InChI=1S/C19H21N3O2/c1-13-7-8-15(11-14(13)2)24-10-9-22-12-17(19(20)21-23)16-5-3-4-6-18(16)22/h3-8,11-12,23H,9-10H2,1-2H3,(H2,20,21)
- Stored Murcko scaffold
- O(c1ccccc1)CCn2ccc3ccccc32
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.
- 951764#10602
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 323.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.739
- 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 · 4242597