Molecule card · MolClass #33559
848820
848820: 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
- 848820Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33559
- InChIKey
- LKFROTKIHSCCSP-UHFFFAOYSA-N
- Canonical SMILES
- CCc2cc1c(ncnc1s2)NCC3CCCO3
- Standard InChI
- InChI=1S/C13H17N3OS/c1-2-10-6-11-12(15-8-16-13(11)18-10)14-7-9-4-3-5-17-9/h6,8-9H,2-5,7H2,1H3,(H,14,15,16)
- Stored Murcko scaffold
- n1cnc(NCC2OCCC2)c3ccsc13
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.424
- 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 · 848820