Molecule card · MolClass #29753
17513756
17513756: 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
- 17513756Antifungal Pump Inhibitors · compound_name17513756Mitochondrial Fusion · compound_name
- MolClass ID
- 29753
- InChIKey
- SCYCBLSAQGJWEG-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC1OC3(C)(OC(=N)C1(C#N)C(C#N)(C#N)C3(c2ccccc2))
- Standard InChI
- InChI=1S/C20H20N4O2/c1-3-4-10-15-20(13-23)17(24)26-18(2,25-15)16(19(20,11-21)12-22)14-8-6-5-7-9-14/h5-9,15-16,24H,3-4,10H2,1-2H3
- Stored Murcko scaffold
- O1[CH]C2COC1C(c3ccccc3)C2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.399 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.923
- 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 · 17513756
Mitochondrial Fusion
Dataset #19 · 17513756