Molecule card · MolClass #43868
14720877
14720877: 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
- 14720877Mitochondrial Fusion · compound_name
- MolClass ID
- 43868
- InChIKey
- DHNVBODAHSONDJ-UHFFFAOYSA-N
- Canonical SMILES
- CCC2=C(C)c3c(C)nn(c1ccccc1)c3(OC2(=O))
- Standard InChI
- InChI=1S/C16H16N2O2/c1-4-13-10(2)14-11(3)17-18(15(14)20-16(13)19)12-8-6-5-7-9-12/h5-9H,4H2,1-3H3
- Stored Murcko scaffold
- n1cc2C=C[CH]Oc2n1-c3ccccc3
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.
- 2070273#15688
- 24792727#32182
- 4254977#41474
- BTB 06791#80333
- CCCC1=CC(=O)Oc2n(nc(C)c12)c1ccccc1#154268
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.821
- 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 · 14720877