Molecule card · MolClass #43958
24785210
24785210: 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
- 24785210Mitochondrial Fusion · compound_name
- MolClass ID
- 43958
- InChIKey
- LQEACNMDVITSHA-UHFFFAOYSA-N
- Canonical SMILES
- Cc4ccc(CN3CCNC(=O)C3(CC(=O)N(Cc1c(C)nn(C)c1(C))C2CC2))o4
- Standard InChI
- InChI=1S/C22H31N5O3/c1-14-5-8-18(30-14)12-26-10-9-23-22(29)20(26)11-21(28)27(17-6-7-17)13-19-15(2)24-25(4)16(19)3/h5,8,17,20H,6-7,9-13H2,1-4H3,(H,23,29)
- Stored Murcko scaffold
- n1cc(c[nH]1)CN([CH]CC2[CH]NCCN2Cc3occc3)C4CC4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.514 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.443
- 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 · 24785210