Molecule card · MolClass #28132
26731901
26731901: 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
- 26731901Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28132
- InChIKey
- SFAPSTYVKARJEJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2nc(C(=O)NC1CC1)sc2C3(C)(CC(=NO3)c4ccccc4)
- Standard InChI
- InChI=1S/C18H19N3O2S/c1-11-15(24-17(19-11)16(22)20-13-8-9-13)18(2)10-14(21-23-18)12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3,(H,20,22)
- Stored Murcko scaffold
- N=1OC(c2sc(nc2)[CH]NC3CC3)CC1c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.608
- 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 · 26731901