Molecule card · MolClass #34673
24803854
24803854: 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
- 24803854Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34673
- InChIKey
- YJVGZIAWZDZICP-MIBLWBGCSA-N
- Canonical SMILES
- CC(=Cc1ccccc1)C=C3C(=O)N(CCC(=O)Nc2ccccn2)C(=S)S3
- Standard InChI
- InChI=1S/C21H19N3O2S2/c1-15(13-16-7-3-2-4-8-16)14-17-20(26)24(21(27)28-17)12-10-19(25)23-18-9-5-6-11-22-18/h2-9,11,13-14H,10,12H2,1H3,(H,22,23,25)/b15-13+,17-14+
- Stored Murcko scaffold
- n1ccccc1N[CH]CCN2[CH]SC(=CC=Cc3ccccc3)[CH]2
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
- 5
- 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
- 119.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.527 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.111
- 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 · 24803854