Molecule card · MolClass #29672
4265855
4265855: 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
- 4265855Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29672
- InChIKey
- BIHRXSAZEGFWNP-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c(c(C)c1n2ncnn2)S(=O)(=O)N3CCCCC3
- Standard InChI
- InChI=1S/C15H21N5O2S/c1-11-9-12(2)15(13(3)14(11)20-17-10-16-18-20)23(21,22)19-7-5-4-6-8-19/h9-10H,4-8H2,1-3H3
- Stored Murcko scaffold
- n1nn(nc1)-c2cccc(SN3CCCCC3)c2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.426 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.21
- 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 · 4265855