Molecule card · MolClass #33460
7975881
7975881: 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
- 7975881Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33460
- InChIKey
- DASFDTYINDCTLX-UHFFFAOYSA-N
- Canonical SMILES
- CC2=C(NC(=O)Oc1ccccc1)SC(N2(C))=S
- Standard InChI
- InChI=1S/C12H12N2O2S2/c1-8-10(18-12(17)14(8)2)13-11(15)16-9-6-4-3-5-7-9/h3-7H,1-2H3,(H,13,15)
- Stored Murcko scaffold
- n1csc(c1)N[CH]Oc2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.612
- 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 · 7975881