Molecule card · MolClass #27179
26665054
26665054: 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
- 26665054Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27179
- InChIKey
- URGJOYDECMYFMJ-UHFFFAOYSA-N
- Canonical SMILES
- C1CCC3(CC1)(NC(C2(CCCCC2)N3)=S)
- Standard InChI
- InChI=1S/C13H22N2S/c16-11-12(7-3-1-4-8-12)15-13(14-11)9-5-2-6-10-13/h15H,1-10H2,(H,14,16)
- Stored Murcko scaffold
- [CH]1NC2(NC13CCCCC3)CCCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 238.394 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.839
- 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 · 26665054