Molecule card · MolClass #35201
17402176
17402176: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17402176Antifungal Pump Inhibitors · compound_name17402176Mitochondrial Fusion · compound_name
- MolClass ID
- 35201
- InChIKey
- KHFMMJHZVOOTLJ-NXVVXOECSA-N
- Canonical SMILES
- CN(C)C(CN1CCN(C=O)CC1)=C2N=C(OC2(=O))c3ccccc3
- Standard InChI
- InChI=1S/C18H22N4O3/c1-20(2)15(12-21-8-10-22(13-23)11-9-21)16-18(24)25-17(19-16)14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3/b16-15-
- Stored Murcko scaffold
- N=1C([CH]OC1c2ccccc2)=CCN3CC[N]CC3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.316
- 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 · 17402176
Mitochondrial Fusion
Dataset #19 · 17402176