Molecule card · MolClass #30898
26662705
26662705: 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
- 26662705Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30898
- InChIKey
- SGWGCHAABBOHPD-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CSC4(N1)(C2CC3CC(C2)CC4(C3))
- Standard InChI
- InChI=1S/C12H17NOS/c14-11-6-15-12(13-11)9-2-7-1-8(4-9)5-10(12)3-7/h7-10H,1-6H2,(H,13,14)
- Stored Murcko scaffold
- S1C[CH]NC12C3CC4CC(C3)CC2C4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 223.336 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.337
- 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 · 26662705