Molecule card · MolClass #38466
3716774
3716774: 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
- 3716774Mitochondrial Fusion · compound_name
- MolClass ID
- 38466
- InChIKey
- IESWMFRLFQDMQM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C3N=C(N)N=C(N)N3(c2ccccc2)
- Standard InChI
- InChI=1S/C17H19N5O2/c1-23-13-9-8-11(10-14(13)24-2)15-20-16(18)21-17(19)22(15)12-6-4-3-5-7-12/h3-10,15H,1-2H3,(H4,18,19,20,21)
- Stored Murcko scaffold
- N=1C=NC(c2ccccc2)N(C1)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.
- 49679805#31062
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.366 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.013
- 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 · 3716774