Molecule card · MolClass #27141
56319702
56319702: 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
- 56319702Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27141
- InChIKey
- VUHNZKJDWYLLMS-UHFFFAOYSA-N
- Canonical SMILES
- CC(C(=O)NC1(C#N)(CCCCC1))SC4=Nc2ccccc2C3CC=NN34
- Standard InChI
- InChI=1S/C20H23N5OS/c1-14(18(26)24-20(13-21)10-5-2-6-11-20)27-19-23-16-8-4-3-7-15(16)17-9-12-22-25(17)19/h3-4,7-8,12,14,17H,2,5-6,9-11H2,1H3,(H,24,26)
- Stored Murcko scaffold
- N1=CCC2c3ccccc3N=C(SC[CH]NC4CCCCC4)N12
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
- 6
- 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
- 106.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.496 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.754
- 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 · 56319702