Molecule card · MolClass #31695
4244486
4244486: 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
- 4244486Antifungal Pump Inhibitors · compound_name4244486Mitochondrial Fusion · compound_name
- MolClass ID
- 31695
- InChIKey
- RFZPPRLKXWELFM-UHFFFAOYSA-N
- Canonical SMILES
- O=C2c1ccccc1c3nccnc23
- Standard InChI
- InChI=1S/C11H6N2O/c14-11-8-4-2-1-3-7(8)9-10(11)13-6-5-12-9/h1-6H
- Stored Murcko scaffold
- n1ccnc-2c1[CH]c3ccccc32
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 182.179 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.168
- 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 · 4244486
Mitochondrial Fusion
Dataset #19 · 4244486