Molecule card · MolClass #47214
4250191
4250191: 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
- 4250191Mitochondrial Fusion · compound_name
- MolClass ID
- 47214
- InChIKey
- QVCMTXIFKCARDG-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)C3CC(c2ccccc2Cl)n4ncnc4(N3)
- Standard InChI
- InChI=1S/C18H17ClN4O/c1-24-13-6-4-5-12(9-13)16-10-17(14-7-2-3-8-15(14)19)23-18(22-16)20-11-21-23/h2-9,11,16-17H,10H2,1H3,(H,20,21,22)
- Stored Murcko scaffold
- n1cnn2c1NC(c3ccccc3)CC2c4ccccc4
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.807 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.253
- 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.
Mitochondrial Fusion
Dataset #19 · 4250191