Molecule card · MolClass #35914
17388564
17388564: 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
- 17388564Mitochondrial Fusion · compound_name
- MolClass ID
- 35914
- InChIKey
- PTFOPVVIQROFDJ-UHFFFAOYSA-N
- Canonical SMILES
- CC=2C=C(C)N3NC(=O)C(N=Nc1ccccc1)=C3(N=2)
- Standard InChI
- InChI=1S/C14H13N5O/c1-9-8-10(2)19-13(15-9)12(14(20)18-19)17-16-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,18,20)
- Stored Murcko scaffold
- N(=NC=1[CH]NN2C=CC=NC12)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.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.286 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.199
- 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 · 17388564