Molecule card · MolClass #34320
49715878
49715878: 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
- 49715878Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34320
- InChIKey
- VVUMSJPHQQSYDH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(cc1)NC(=O)c2cccs2)c3ccc4ccccc4(c3)
- Standard InChI
- InChI=1S/C22H16N2O2S/c25-21(17-8-7-15-4-1-2-5-16(15)14-17)23-18-9-11-19(12-10-18)24-22(26)20-6-3-13-27-20/h1-14H,(H,23,25)(H,24,26)
- Stored Murcko scaffold
- s1cccc1[CH]Nc2ccc(cc2)N[CH]c3ccc4ccccc4c3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.292
- 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 · 49715878