Molecule card · MolClass #32970
17513139
17513139: 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
- 17513139Antifungal Pump Inhibitors · compound_name17513139Mitochondrial Fusion · compound_name
- MolClass ID
- 32970
- InChIKey
- OSHPWVBGYYZDQD-CXUHLZMHSA-N
- Canonical SMILES
- CCN(N=Cc1ccc(cc1)Cl)C2=CC(=O)N(C)C(=O)N2
- Standard InChI
- InChI=1S/C14H15ClN4O2/c1-3-19(12-8-13(20)18(2)14(21)17-12)16-9-10-4-6-11(15)7-5-10/h4-9H,3H2,1-2H3,(H,17,21)/b16-9+
- Stored Murcko scaffold
- [N]1[CH]C=C(NN=Cc2ccccc2)N[CH]1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.748 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.528
- 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 · 17513139
Mitochondrial Fusion
Dataset #19 · 17513139