Molecule card · MolClass #27066
24809277
24809277: 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
- 24809277Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27066
- InChIKey
- XUURERUVIZSRTI-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)C2(CCCC2)c3nnc(o3)S
- Standard InChI
- InChI=1S/C13H14N2OS/c17-12-15-14-11(16-12)13(8-4-5-9-13)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,15,17)
- Stored Murcko scaffold
- n1nc(oc1)C2(c3ccccc3)CCCC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 246.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.814
- 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 · 24809277