Molecule card · MolClass #32688
7969449
7969449: 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
- 7969449Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32688
- InChIKey
- AWRBQKNDUQHGIE-UHFFFAOYSA-N
- Canonical SMILES
- CCC(CC)C(=O)Nc2cc(C)c3C(=O)Oc1ccccc1c3(n2)
- Standard InChI
- InChI=1S/C19H20N2O3/c1-4-12(5-2)18(22)21-15-10-11(3)16-17(20-15)13-8-6-7-9-14(13)24-19(16)23/h6-10,12H,4-5H2,1-3H3,(H,20,21,22)
- Stored Murcko scaffold
- n1cccc2[CH]Oc3ccccc3-c12
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.
- 1913301#17096
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 68.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.382
- 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 · 7969449