Molecule card · MolClass #29682
14718890
14718890: 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
- 14718890Antifungal Pump Inhibitors · compound_name14718890Mitochondrial Fusion · compound_name
- MolClass ID
- 29682
- InChIKey
- NOVTYSBUFCJCKB-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc2cc(Oc1ccccc1)c(cc2(C#N))n4nnc3ccccc34
- Standard InChI
- InChI=1S/C20H11N5O/c21-12-14-10-19(25-18-9-5-4-8-17(18)23-24-25)20(11-15(14)13-22)26-16-6-2-1-3-7-16/h1-11H
- Stored Murcko scaffold
- n1nn(c2ccccc12)-c3ccccc3Oc4ccccc4
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.
- 865090#38020
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.497
- 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 · 14718890
Mitochondrial Fusion
Dataset #19 · 14718890