Molecule card · MolClass #31107
859723
859723: 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
- 859723Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31107
- InChIKey
- BGMIFAULNOLKCG-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C4C=5CCc2ccccc2C=5(N=C3N4(C(=O)CS3))
- Standard InChI
- InChI=1S/C21H18N2O2S/c1-25-15-9-6-14(7-10-15)20-17-11-8-13-4-2-3-5-16(13)19(17)22-21-23(20)18(24)12-26-21/h2-7,9-10,20H,8,11-12H2,1H3
- Stored Murcko scaffold
- N1=C2SC[CH]N2C(c3ccccc3)C4=C1c5ccccc5CC4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.447 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.936
- 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 · 859723