Molecule card · MolClass #33707
24840299
24840299: 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
- 24840299Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33707
- InChIKey
- NHPCSZMMDGJRDL-DHZHZOJOSA-N
- Canonical SMILES
- CC(N)=C(C#N)C(=O)CSC2=NN(c1ccc(cc1)Cl)C(=S)S2
- Standard InChI
- InChI=1S/C14H11ClN4OS3/c1-8(17)11(6-16)12(20)7-22-13-18-19(14(21)23-13)10-4-2-9(15)3-5-10/h2-5H,7,17H2,1H3/b11-8+
- Stored Murcko scaffold
- N1=CS[CH]N1c2ccccc2
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.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 165.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.915 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.222
- 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 · 24840299