Molecule card · MolClass #26280
51085988
51085988: 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
- 51085988Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26280
- InChIKey
- MXFYTQJKMOEICL-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCN(CC1)C(=O)CSC3=NN2C(=O)C(C)=NN=C2S3
- Standard InChI
- InChI=1S/C13H17N5O2S2/c1-8-3-5-17(6-4-8)10(19)7-21-13-16-18-11(20)9(2)14-15-12(18)22-13/h8H,3-7H2,1-2H3
- Stored Murcko scaffold
- N=1N=C2SC(=NN2[CH]C1)SC[CH]N3CCCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.12
- 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 · 51085988