Molecule card · MolClass #39292
24822697
24822697: 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
- 24822697Mitochondrial Fusion · compound_name
- MolClass ID
- 39292
- InChIKey
- CDKIHRRDPBFUAV-UHFFFAOYSA-N
- Canonical SMILES
- CC3=C(NC(=O)CC1NC(=O)NC1(=O))C(=O)N(c2ccccc2)N3(C)
- Standard InChI
- InChI=1S/C16H17N5O4/c1-9-13(18-12(22)8-11-14(23)19-16(25)17-11)15(24)21(20(9)2)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,18,22)(H2,17,19,23,25)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]C(=CN2)N[CH]CC3[CH]N[CH]N3
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.592
- 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 · 24822697