Molecule card · MolClass #29807
24817797
24817797: 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
- 24817797Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29807
- InChIKey
- GQWKEFQXORMYTP-UHFFFAOYSA-N
- Canonical SMILES
- O=C2C(=CN=C1N2(CCS1))c3ccccc3
- Standard InChI
- InChI=1S/C12H10N2OS/c15-11-10(9-4-2-1-3-5-9)8-13-12-14(11)6-7-16-12/h1-5,8H,6-7H2
- Stored Murcko scaffold
- N=1C=C([CH]N2C1SCC2)c3ccccc3
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.
- 24818999#42150
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.287 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.507
- 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 · 24817797