Molecule card · MolClass #31077
57260813
57260813: 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
- 57260813Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31077
- InChIKey
- GMCMAMZPEOVAKE-UHFFFAOYSA-N
- Canonical SMILES
- CC(C(=O)N(C)C1(C#N)(CCCCC1))Sc4nnc(C2CC2)n4(C3CC3)
- Standard InChI
- InChI=1S/C19H27N5OS/c1-13(17(25)23(2)19(12-20)10-4-3-5-11-19)26-18-22-21-16(14-6-7-14)24(18)15-8-9-15/h13-15H,3-11H2,1-2H3
- Stored Murcko scaffold
- n1nc(n(c1SC[CH][N]C2CCCCC2)C3CC3)C4CC4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.517 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.506
- 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 · 57260813