Molecule card · MolClass #45144
22407093
22407093: 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
- 22407093Mitochondrial Fusion · compound_name
- MolClass ID
- 45144
- InChIKey
- DONWRONNQYLBQG-JKEFLYSTSA-N
- Canonical SMILES
- COC(=O)C(N=NC2=C(C)N(C)N(c1ccccc1)C2(=O))=C(O)OC
- Standard InChI
- InChI=1S/C16H18N4O5/c1-10-12(17-18-13(15(22)24-3)16(23)25-4)14(21)20(19(10)2)11-8-6-5-7-9-11/h5-9,22H,1-4H3/b15-13+,18-17?
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]C=CN2
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.
- aminopyrine#1227
- antipyrine#1229
- Ampyrone#1315
- Antipyrine, 4-hydroxy#1454
- Dipyrone#1798
- Isopyrin hydrochloride#1809
- 885-11-0#3315
- 5907-38-0#3588
- 479-92-5#5235
- HMDB06240#24185
- 8004-9336#24551
- 24836703#36518
- 24826937#37447
- 24826793#37555
- 24827048#37590
- 856543#38240
- 14723299#39239
- 3713732#39960
- 24829948#40639
- 14727000#44058
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.67
- 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 · 22407093