Molecule card · MolClass #30225
17510285
17510285: 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
- 17510285Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30225
- InChIKey
- GDVKXUIBNVBRIW-VXBULBDJSA-N
- Canonical SMILES
- Cc1ccc(cc1)Cn4cccc4(C=C2C(=N)N3C=CSC3(=NC2(=O)))
- Standard InChI
- InChI=1S/C19H16N4OS/c1-13-4-6-14(7-5-13)12-22-8-2-3-15(22)11-16-17(20)23-9-10-25-19(23)21-18(16)24/h2-11,20H,12H2,1H3/b16-11-,20-17?
- Stored Murcko scaffold
- N=1[CH]C(=Cc2cccn2Cc3ccccc3)[CH]N4C=CSC14
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.596
- 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 · 17510285