Molecule card · MolClass #28457
3712175
3712175: 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
- 3712175Antifungal Pump Inhibitors · compound_name3712175Mitochondrial Fusion · compound_name
- MolClass ID
- 28457
- InChIKey
- KFMXVFKZOUNNDK-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc3c(c1)nc(c2ccncc2)n4nnnc34
- Standard InChI
- InChI=1S/C13H8N6/c1-2-4-11-10(3-1)13-16-17-18-19(13)12(15-11)9-5-7-14-8-6-9/h1-8H
- Stored Murcko scaffold
- n1nc2c3ccccc3nc(-c4ccncc4)n2n1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 248.243 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.643
- 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 · 3712175
Mitochondrial Fusion
Dataset #19 · 3712175