Molecule card · MolClass #48618
4242743
4242743: 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
- 4242743Mitochondrial Fusion · compound_name
- MolClass ID
- 48618
- InChIKey
- YURCZLFQWKXOMU-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C1=CC=CN2C(=O)c3ccc(cc3(N=C12))Cl)N4CCN(CC4)Cc5ccc6OCOc6(c5)
- Standard InChI
- InChI=1S/C25H21ClN4O4/c26-17-4-5-18-20(13-17)27-23-19(2-1-7-30(23)25(18)32)24(31)29-10-8-28(9-11-29)14-16-3-6-21-22(12-16)34-15-33-21/h1-7,12-13H,8-11,14-15H2
- Stored Murcko scaffold
- N=1c2ccccc2[CH]N3C=CC=C([CH]N4CCN(Cc5ccc6OCOc6c5)CC4)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
- 6
- 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
- 74.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 476.913 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.181
- 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 · 4242743