Molecule card · MolClass #39713
863673
863673: 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
- 863673Mitochondrial Fusion · compound_name
- MolClass ID
- 39713
- InChIKey
- KJPWXAVRSIUKJA-UHFFFAOYSA-N
- Canonical SMILES
- CC3=C(NC(=O)C1CCCNC1(=O))C(=O)N(c2ccccc2)N3(C)
- Standard InChI
- InChI=1S/C17H20N4O3/c1-11-14(19-16(23)13-9-6-10-18-15(13)22)17(24)21(20(11)2)12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-10H2,1-2H3,(H,18,22)(H,19,23)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]C(=CN2)N[CH]C3[CH]NCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.046
- 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 · 863673