Molecule card · MolClass #28012
74374056
74374056: 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
- 74374056Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28012
- InChIKey
- GFKHNOLOZGRKRG-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)S(=O)(=O)n1cnc(c1)C(CCO)c2ncn(c2(CCCO))S(=O)(=O)N(C)C
- Standard InChI
- InChI=1S/C16H28N6O6S2/c1-19(2)29(25,26)21-10-14(17-11-21)13(7-9-24)16-15(6-5-8-23)22(12-18-16)30(27,28)20(3)4/h10-13,23-24H,5-9H2,1-4H3
- Stored Murcko scaffold
- n1c[nH]cc1Cc2nc[nH]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
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 167.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 464.563 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.61
- 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 · 74374056