Molecule card · MolClass #47012
17515051
17515051: 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
- 17515051Mitochondrial Fusion · compound_name
- MolClass ID
- 47012
- InChIKey
- NCICFNVNQYOTNT-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)C=C(NNC(=O)c1ccc(cc1)C(C)(C)C)N(C)C2(=O)
- Standard InChI
- InChI=1S/C17H22N4O3/c1-17(2,3)12-8-6-11(7-9-12)15(23)19-18-13-10-14(22)21(5)16(24)20(13)4/h6-10,18H,1-5H3,(H,19,23)
- Stored Murcko scaffold
- n1cnc(cc1)NN[CH]c2ccccc2
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
- 7
- 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
- 81.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.065
- 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 · 17515051