Molecule card · MolClass #26617
26728573
26728573: 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
- 26728573Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26617
- InChIKey
- INARSMCMPIQFFO-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)NNC(=O)c2c1CCCC3(c1c(SC)s2)(SCCS3)
- Standard InChI
- InChI=1S/C14H18N2O2S4/c1-8(17)15-16-12(18)11-9-4-3-5-14(20-6-7-21-14)10(9)13(19-2)22-11/h3-7H2,1-2H3,(H,15,17)(H,16,18)
- Stored Murcko scaffold
- s1cc2c(c1)C3(SCCS3)CCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 162.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.57 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.418
- 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 · 26728573