Molecule card · MolClass #47676
4250585
4250585: 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
- 4250585Mitochondrial Fusion · compound_name
- MolClass ID
- 47676
- InChIKey
- UJBRRGUQDYTTLV-UHFFFAOYSA-N
- Canonical SMILES
- CC3=CC=CN4C(=O)c5cc(C(=O)N1CCN(CC1)C(=O)c2ccco2)n(C)c5(N=C34)
- Standard InChI
- InChI=1S/C22H21N5O4/c1-14-5-3-7-27-18(14)23-19-15(20(27)28)13-16(24(19)2)21(29)25-8-10-26(11-9-25)22(30)17-6-4-12-31-17/h3-7,12-13H,8-11H2,1-2H3
- Stored Murcko scaffold
- N1=C2C=CC=CN2[CH]c3cc([CH]N4CCN([CH]c5occc5)CC4)[nH]c13
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.434 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.631
- 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 · 4250585