Molecule card · MolClass #38063
22402667
22402667: 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
- 22402667Mitochondrial Fusion · compound_name
- MolClass ID
- 38063
- InChIKey
- BGTMMDAQGIKLGM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(nc1)NC(=O)C4=C(C)N=C2CCCC(O)=C2C4(c3cnn(C)c3)
- Standard InChI
- InChI=1S/C21H23N5O2/c1-12-7-8-17(22-9-12)25-21(28)18-13(2)24-15-5-4-6-16(27)20(15)19(18)14-10-23-26(3)11-14/h7-11,19,27H,4-6H2,1-3H3,(H,22,25,28)
- Stored Murcko scaffold
- n1cc(c[nH]1)C2C(=CN=C3C2=CCCC3)[CH]Nc4ncccc4
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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.235
- 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 · 22402667