Molecule card · MolClass #32159
57260217
57260217: 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
- 57260217Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32159
- InChIKey
- QRHJXPJWSRBZML-UHFFFAOYSA-N
- Canonical SMILES
- CCC(=O)N(C1CC1)c4nnc(SCC(=O)NN3C(=O)NC2(CCCCC2)C3(=O))s4
- Standard InChI
- InChI=1S/C18H24N6O4S2/c1-2-13(26)23(11-6-7-11)16-20-21-17(30-16)29-10-12(25)22-24-14(27)18(19-15(24)28)8-4-3-5-9-18/h11H,2-10H2,1H3,(H,19,28)(H,22,25)
- Stored Murcko scaffold
- n1nc(sc1[N]C2CC2)SC[CH]NN3[CH]NC4([CH]3)CCCCC4
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 178.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 452.554 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.759
- 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 · 57260217