Molecule card · MolClass #29039
26658635
26658635: 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
- 26658635Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29039
- InChIKey
- UJEYHIWKFIXAEE-UHFFFAOYSA-N
- Canonical SMILES
- CC2CC=C(c1ccccc1)C(N2)=S
- Standard InChI
- InChI=1S/C12H13NS/c1-9-7-8-11(12(14)13-9)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,13,14)
- Stored Murcko scaffold
- c1ccc(cc1)C=2[CH]NCCC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 203.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.766
- 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 · 26658635