Molecule card · MolClass #32512
49713909
49713909: 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
- 49713909Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32512
- InChIKey
- STKHIWBKSVPQDL-KRWDZBQOSA-N
- Canonical SMILES
- O=S3(=O)(CCOCC(CC1CCCCC1)N3(Cc2ccccc2Br))
- Standard InChI
- InChI=1S/C18H26BrNO3S/c19-18-9-5-4-8-16(18)13-20-17(12-15-6-2-1-3-7-15)14-23-10-11-24(20,21)22/h4-5,8-9,15,17H,1-3,6-7,10-14H2/t17-/m0/s1
- Stored Murcko scaffold
- O1CCSN(Cc2ccccc2)C(C1)CC3CCCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.962
- 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 · 49713909