Molecule card · MolClass #36599
3716321
3716321: 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
- 3716321Mitochondrial Fusion · compound_name
- MolClass ID
- 36599
- InChIKey
- DPPDBBGIRZGZKC-UHFFFAOYSA-N
- Canonical SMILES
- COc3cc4CCNC2(C(=O)Nc1ccccc12)(c4(cc3(OC)))
- Standard InChI
- InChI=1S/C18H18N2O3/c1-22-15-9-11-7-8-19-18(13(11)10-16(15)23-2)12-5-3-4-6-14(12)20-17(18)21/h3-6,9-10,19H,7-8H2,1-2H3,(H,20,21)
- Stored Murcko scaffold
- c1ccc2c(c1)N[CH]C32NCCc4ccccc43
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.919
- 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 · 3716321