Molecule card · MolClass #30009
17513286
17513286: 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
- 17513286Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30009
- InChIKey
- PJTFGPOOLJITBC-PEZBUJJGSA-N
- Canonical SMILES
- CCCN2C(C)=CSC2(=NC(Nc1ccccc1)=S)
- Standard InChI
- InChI=1S/C14H17N3S2/c1-3-9-17-11(2)10-19-14(17)16-13(18)15-12-7-5-4-6-8-12/h4-8,10H,3,9H2,1-2H3,(H,15,18)/b16-14-
- Stored Murcko scaffold
- N([CH]Nc1ccccc1)=C2SC=CN2
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.
- 17431445#50840
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.438 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.52
- 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 · 17513286