Molecule card · MolClass #32847
51086531
51086531: 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
- 51086531Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32847
- InChIKey
- BJOJDURDOKWMLD-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccc(CC3=NN=C2N(N=C(SCC(=O)Nc1ccccc1)S2)C3(=O))cc4(OC)
- Standard InChI
- InChI=1S/C21H19N5O4S2/c1-29-16-9-8-13(11-17(16)30-2)10-15-19(28)26-20(24-23-15)32-21(25-26)31-12-18(27)22-14-6-4-3-5-7-14/h3-9,11H,10,12H2,1-2H3,(H,22,27)
- Stored Murcko scaffold
- N=1N=C([CH]N2N=C(SC12)SC[CH]Nc3ccccc3)Cc4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 155.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 469.54 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.263
- 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 · 51086531