Molecule card · MolClass #39449
3712995
3712995: 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
- 3712995Mitochondrial Fusion · compound_name
- MolClass ID
- 39449
- InChIKey
- PMUBPCAHYRLYBT-UHFFFAOYSA-N
- Canonical SMILES
- CC1Cc2cc(ccc2(N1))C3(O)(C(=O)c4ccccc4(C3(=O)))
- Standard InChI
- InChI=1S/C18H15NO3/c1-10-8-11-9-12(6-7-15(11)19-10)18(22)16(20)13-4-2-3-5-14(13)17(18)21/h2-7,9-10,19,22H,8H2,1H3
- Stored Murcko scaffold
- c1ccc2[CH]C([CH]c2c1)c3ccc4NCCc4c3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.843
- 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 · 3712995