Molecule card · MolClass #51160
17402692
17402692: 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
- 17402692Mitochondrial Fusion · compound_name
- MolClass ID
- 51160
- InChIKey
- VXFGKNVXDPCMHO-SDNWHVSQSA-N
- Canonical SMILES
- COc1ccc(cc1)NC=CC(=O)c2ccc(cc2)Oc3ncccn3
- Standard InChI
- InChI=1S/C20H17N3O3/c1-25-17-9-5-16(6-10-17)21-14-11-19(24)15-3-7-18(8-4-15)26-20-22-12-2-13-23-20/h2-14,21H,1H3/b14-11+
- Stored Murcko scaffold
- n1cccnc1Oc2ccc([CH]C=CNc3ccccc3)cc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.692
- 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 · 17402692