Molecule card · MolClass #37101
7970074
7970074: 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
- 7970074Mitochondrial Fusion · compound_name
- MolClass ID
- 37101
- InChIKey
- TWJLXCLGVKSOFN-UHFFFAOYSA-N
- Canonical SMILES
- CCCCNC(=O)c2cc1C(=O)N3C=CC=C(C)C3(=Nc1n2(C))
- Standard InChI
- InChI=1S/C17H20N4O2/c1-4-5-8-18-16(22)13-10-12-15(20(13)3)19-14-11(2)7-6-9-21(14)17(12)23/h6-7,9-10H,4-5,8H2,1-3H3,(H,18,22)
- Stored Murcko scaffold
- N1=C2C=CC=CN2[CH]c3cc[nH]c13
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.367 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.99
- 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 · 7970074