Molecule card · MolClass #27672
4258489
4258489: 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
- 4258489Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27672
- InChIKey
- CXWWUJNVIVTUIE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nn1cnnc1)c3cc2CCCCCc2s3
- Standard InChI
- InChI=1S/C12H14N4OS/c17-12(15-16-7-13-14-8-16)11-6-9-4-2-1-3-5-10(9)18-11/h6-8H,1-5H2,(H,15,17)
- Stored Murcko scaffold
- n1ncn(c1)N[CH]c2sc3c(c2)CCCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.241
- 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 · 4258489