Molecule card · MolClass #28670
3713860
3713860: 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
- 3713860Antifungal Pump Inhibitors · compound_name3713860Mitochondrial Fusion · compound_name
- MolClass ID
- 28670
- InChIKey
- PWOAMQBRXPMQBT-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc4c(c1)Cn5nc(Cc3nc2CCCCc2s3)nc45
- Standard InChI
- InChI=1S/C17H16N4S/c1-2-6-12-11(5-1)10-21-17(12)19-15(20-21)9-16-18-13-7-3-4-8-14(13)22-16/h1-2,5-6H,3-4,7-10H2
- Stored Murcko scaffold
- n1c(nn2c1-c3ccccc3C2)Cc4nc5c(s4)CCCC5
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.209
- 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 · 3713860
Mitochondrial Fusion
Dataset #19 · 3713860