Molecule card · MolClass #29112
26728305
26728305: 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
- 26728305Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29112
- InChIKey
- MAPKZZFZZACUDG-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)c3c(N)c1c(nsc1SCCN2CCCCC2)s3
- Standard InChI
- InChI=1S/C14H19N3OS3/c1-9(18)12-11(15)10-13(20-12)16-21-14(10)19-8-7-17-5-3-2-4-6-17/h2-8,15H2,1H3
- Stored Murcko scaffold
- n1sc(SCCN2CCCCC2)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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 141 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.519 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.106
- 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 · 26728305