Molecule card · MolClass #44841
24799035
24799035: 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
- 24799035Mitochondrial Fusion · compound_name
- MolClass ID
- 44841
- InChIKey
- VCLCNAHLUSCUFL-OYKVQYDMSA-N
- Canonical SMILES
- COc1cc(C)c(cc1(C))c5nc(CN2CC3CC(C2)C4=CC=CC(=O)N4(C3))c(C)o5
- Standard InChI
- InChI=1S/C25H29N3O3/c1-15-9-23(30-4)16(2)8-20(15)25-26-21(17(3)31-25)14-27-11-18-10-19(13-27)22-6-5-7-24(29)28(22)12-18/h5-9,18-19H,10-14H2,1-4H3/t18-,19?/m0/s1
- Stored Murcko scaffold
- n1c(occ1CN2CC3C4=CC=C[CH]N4CC(C2)C3)-c5ccccc5
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
- 4
- 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
- 58.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.517 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.619
- 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 · 24799035