Molecule card · MolClass #29622
47195780
47195780: 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
- 47195780Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29622
- InChIKey
- MCUCZGMIZNCSPG-UHFFFAOYSA-N
- Canonical SMILES
- C=CCOc3ccc1ccccc1c3(CNn2c(C)nnc2S)
- Standard InChI
- InChI=1S/C17H18N4OS/c1-3-10-22-16-9-8-13-6-4-5-7-14(13)15(16)11-18-21-12(2)19-20-17(21)23/h3-9,18H,1,10-11H2,2H3,(H,20,23)
- Stored Murcko scaffold
- n1ncn(c1)NCc2cccc3ccccc32
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.
- 17388246#40851
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.418 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.916
- 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 · 47195780