Molecule card · MolClass #29639
26728577
26728577: 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
- 26728577Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29639
- InChIKey
- PPFCNGKDDBHCFS-UHFFFAOYSA-N
- Canonical SMILES
- C=CCNC(=O)CSc2ncc3CCc1csc(c1c3(n2))SC
- Standard InChI
- InChI=1S/C16H17N3OS3/c1-3-6-17-12(20)9-23-16-18-7-10-4-5-11-8-22-15(21-2)13(11)14(10)19-16/h3,7-8H,1,4-6,9H2,2H3,(H,17,20)
- Stored Murcko scaffold
- n1cnc2-c3cscc3CCc2c1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 133.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 363.525 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.219
- 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 · 26728577