Molecule card · MolClass #31339
16953082
16953082: 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
- 16953082Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31339
- InChIKey
- GJBUFHDEFUBLTF-UHFFFAOYSA-N
- Canonical SMILES
- CC1=NN=C(N(N)C1(=O))SCC(=O)NC2CCCCC2
- Standard InChI
- InChI=1S/C12H19N5O2S/c1-8-11(19)17(13)12(16-15-8)20-7-10(18)14-9-5-3-2-4-6-9/h9H,2-7,13H2,1H3,(H,14,18)
- Stored Murcko scaffold
- n1nc(ncc1)SC[CH]NC2CCCCC2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.11
- 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 · 16953082