Molecule card · MolClass #40384
24799875
24799875: 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
- 24799875Mitochondrial Fusion · compound_name
- MolClass ID
- 40384
- InChIKey
- VZMNPBYISCPPGR-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(CN2CCNC(=O)C2(CC(=O)NCCCn1cccn1))c(c3)OC
- Standard InChI
- InChI=1S/C21H29N5O4/c1-29-17-6-5-16(19(13-17)30-2)15-25-12-9-23-21(28)18(25)14-20(27)22-7-3-10-26-11-4-8-24-26/h4-6,8,11,13,18H,3,7,9-10,12,14-15H2,1-2H3,(H,22,27)(H,23,28)
- Stored Murcko scaffold
- n1cccn1CCCN[CH]CC2[CH]NCCN2Cc3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 415.487 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.743
- 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 · 24799875