Molecule card · MolClass #46351
3716384
3716384: 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
- 3716384Mitochondrial Fusion · compound_name
- MolClass ID
- 46351
- InChIKey
- PMSLMKMMVHGGQE-UHFFFAOYSA-N
- Canonical SMILES
- CC4=C(NC(=O)CN1N=C(C(=O)O)c2ccccc2(C1(=O)))C(=O)N(c3ccccc3)N4(C)
- Standard InChI
- InChI=1S/C22H19N5O5/c1-13-18(21(30)27(25(13)2)14-8-4-3-5-9-14)23-17(28)12-26-20(29)16-11-7-6-10-15(16)19(24-26)22(31)32/h3-11H,12H2,1-2H3,(H,23,28)(H,31,32)
- Stored Murcko scaffold
- N1=Cc2ccccc2[CH]N1C[CH]NC3=CNN([CH]3)c4ccccc4
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
- 10
- 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
- 122.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 433.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.19
- 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 · 3716384