Molecule card · MolClass #27206
865645
865645: 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
- 865645Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27206
- InChIKey
- NCJKKWOZBYFFDS-UTCJRWHESA-N
- Canonical SMILES
- CCN2C(=O)C(=CNn1cnnc1)SC2=S
- Standard InChI
- InChI=1S/C8H9N5OS2/c1-2-13-7(14)6(16-8(13)15)3-11-12-4-9-10-5-12/h3-5,11H,2H2,1H3/b6-3-
- Stored Murcko scaffold
- n1ncn(c1)NC=C2S[CH][N][CH]2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.989
- 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 · 865645