Molecule card · MolClass #32733
17387968
17387968: 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
- 17387968Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32733
- InChIKey
- LCNFAOVEZAENHQ-OSGFXRFRSA-N
- Canonical SMILES
- COc2ccccc2(NCC(=O)NN=C1CC(CC=C1(C))C(=C)C)
- Standard InChI
- InChI=1S/C19H25N3O2/c1-13(2)15-10-9-14(3)17(11-15)21-22-19(23)12-20-16-7-5-6-8-18(16)24-4/h5-9,15,20H,1,10-12H2,2-4H3,(H,22,23)/b21-17+/t15-/m0/s1
- Stored Murcko scaffold
- N(N[CH]CNc1ccccc1)=C2C=CCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.36
- 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 · 17387968