Molecule card · MolClass #28962
842335
842335: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 842335Antifungal Pump Inhibitors · compound_name842335Mitochondrial Fusion · compound_name
- MolClass ID
- 28962
- InChIKey
- RTBSUFCBOGTKFT-UHFFFAOYSA-N
- Canonical SMILES
- OCCN3C(=O)NC(=O)c2c3(nnn2(Cc1ccccc1))
- Standard InChI
- InChI=1S/C13H13N5O3/c19-7-6-17-11-10(12(20)14-13(17)21)18(16-15-11)8-9-4-2-1-3-5-9/h1-5,19H,6-8H2,(H,14,20,21)
- Stored Murcko scaffold
- n1nn(c2[CH]N[CH][N]c12)Cc3ccccc3
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
- 7
- 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
- 100.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.275 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.089
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 842335
Mitochondrial Fusion
Dataset #19 · 842335