Molecule card · MolClass #48711
7969280
7969280: 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
- 7969280Mitochondrial Fusion · compound_name
- MolClass ID
- 48711
- InChIKey
- HAHGHJJVOORGOK-UHFFFAOYSA-N
- Canonical SMILES
- COc1cccc(c1)Cn3nnc(C(=O)Nc2ccc(C)cc2)c3(N)
- Standard InChI
- InChI=1S/C18H19N5O2/c1-12-6-8-14(9-7-12)20-18(24)16-17(19)23(22-21-16)11-13-4-3-5-15(10-13)25-2/h3-10H,11,19H2,1-2H3,(H,20,24)
- Stored Murcko scaffold
- n1nn(cc1[CH]Nc2ccccc2)Cc3ccccc3
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.
- 14732794#46620
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.11
- 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 · 7969280