Molecule card · MolClass #47202
17388501
17388501: 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
- 17388501Mitochondrial Fusion · compound_name
- MolClass ID
- 47202
- InChIKey
- AXJPKIFKWKZXGT-WOJGMQOQSA-N
- Canonical SMILES
- CC2=CC=CN3C(=O)C(C=NCCO)=C(NCc1ccco1)N=C23
- Standard InChI
- InChI=1S/C17H18N4O3/c1-12-4-2-7-21-16(12)20-15(19-10-13-5-3-9-24-13)14(17(21)23)11-18-6-8-22/h2-5,7,9,11,19,22H,6,8,10H2,1H3/b18-11+
- Stored Murcko scaffold
- N=1C(=C[CH]N2C=CC=CC12)NCc3occc3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.585
- 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 · 17388501