Molecule card · MolClass #27408
862448
862448: 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
- 862448Antifungal Pump Inhibitors · compound_name862448Mitochondrial Fusion · compound_name
- MolClass ID
- 27408
- InChIKey
- DVBBQSIFBAVOHS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n(n1)c3ncnc2c4ccccc4(oc23)
- Standard InChI
- InChI=1S/C15H12N4O/c1-9-7-10(2)19(18-9)15-14-13(16-8-17-15)11-5-3-4-6-12(11)20-14/h3-8H,1-2H3
- Stored Murcko scaffold
- n1cnc(c2oc3ccccc3c12)-n4nccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.283 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.503
- 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 · 862448
Mitochondrial Fusion
Dataset #19 · 862448