Molecule card · MolClass #47178
3713984
3713984: 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
- 3713984Mitochondrial Fusion · compound_name
- MolClass ID
- 47178
- InChIKey
- PYGXNZKCXFOZKY-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CC(C(=O)Nn1cnnc1)N2C(=O)c3ccccc3(C2(=O))
- Standard InChI
- InChI=1S/C16H17N5O3/c1-10(2)7-13(14(22)19-20-8-17-18-9-20)21-15(23)11-5-3-4-6-12(11)16(21)24/h3-6,8-10,13H,7H2,1-2H3,(H,19,22)
- Stored Murcko scaffold
- n1ncn(c1)N[CH]Cn2cc3ccccc3c2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.845
- 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 · 3713984