Molecule card · MolClass #28916
848810
848810: 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
- 848810Antifungal Pump Inhibitors · compound_name848810Mitochondrial Fusion · compound_name
- MolClass ID
- 28916
- InChIKey
- RSQBDANEMJIELQ-UHFFFAOYSA-N
- Canonical SMILES
- CN2CC=C3C(C#N)=C(N)C(C#N)(C#N)C(Cc1ccccc1)C3(C2)
- Standard InChI
- InChI=1S/C20H19N5/c1-25-8-7-15-16(10-21)19(24)20(12-22,13-23)18(17(15)11-25)9-14-5-3-2-4-6-14/h2-7,17-18H,8-9,11,24H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)CC2CC=CC3=CCNCC32
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.9
- 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 · 848810
Mitochondrial Fusion
Dataset #19 · 848810