Molecule card · MolClass #31811
49681827
49681827: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 49681827Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31811
- InChIKey
- FASDKYOPVNHBLU-ZETCQYMHSA-N
- Canonical SMILES
- CCCNC1CCc2nc(N)sc2(C1)
- Standard InChI
- InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1
- Stored Murcko scaffold
- n1csc2c1CCCC2
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.
- Cl.Cl.CCCNC1CCc2nc(N)sc2C1#156453
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 211.329 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.395
- 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 · 49681827