Molecule card · MolClass #28036
14744302
14744302: 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
- 14744302Antifungal Pump Inhibitors · compound_name14744302Mitochondrial Fusion · compound_name
- MolClass ID
- 28036
- InChIKey
- BWBIBKSZOXBZAY-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc2c(nc(N)c3c(N)nc1OC(Cc1c23)c4ccccc4)N5CCCCC5
- Standard InChI
- InChI=1S/C22H22N6O/c23-12-15-17-14-11-16(13-7-3-1-4-8-13)29-22(14)27-20(25)18(17)19(24)26-21(15)28-9-5-2-6-10-28/h1,3-4,7-8,16H,2,5-6,9-11H2,(H2,24,26)(H2,25,27)
- Stored Murcko scaffold
- n1cc2cnc(cc2c3c1OC(c4ccccc4)C3)N5CCCCC5
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.451 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.552
- 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 · 14744302
Mitochondrial Fusion
Dataset #19 · 14744302