Molecule card · MolClass #41357
3713532
3713532: 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
- 3713532Mitochondrial Fusion · compound_name
- MolClass ID
- 41357
- InChIKey
- DOZCANDVXSQYHL-UHFFFAOYSA-N
- Canonical SMILES
- Oc2nnc(C(=O)NCCc1ccccn1)c3ccccc23
- Standard InChI
- InChI=1S/C16H14N4O2/c21-15-13-7-2-1-6-12(13)14(19-20-15)16(22)18-10-8-11-5-3-4-9-17-11/h1-7,9H,8,10H2,(H,18,22)(H,20,21)
- Stored Murcko scaffold
- n1nc([CH]NCCc2ncccc2)c3ccccc3c1
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.727
- 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 · 3713532