Molecule card · MolClass #49828
24780291
24780291: 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
- 24780291Mitochondrial Fusion · compound_name
- MolClass ID
- 49828
- InChIKey
- BVTCELZGBMCJOG-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(c(C)c1(C))c4nc(CN3CCCCC3(c2nccn2(C)))c(C)o4
- Standard InChI
- InChI=1S/C23H30N4O2/c1-15-16(2)21(28-5)10-9-18(15)23-25-19(17(3)29-23)14-27-12-7-6-8-20(27)22-24-11-13-26(22)4/h9-11,13,20H,6-8,12,14H2,1-5H3
- Stored Murcko scaffold
- n1cc[nH]c1C2N(Cc3nc(oc3)-c4ccccc4)CCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.511 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.625
- 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 · 24780291