Molecule card · MolClass #28941
87349530
87349530: 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
- 87349530Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28941
- InChIKey
- JAJLMNTYHWLWAJ-UZTWBRENSA-N
- Canonical SMILES
- CCC2(C(=O)OC)(C4C(=O)N(C)C(=O)C4(C1CN=C(N12)SCC3CC3))
- Standard InChI
- InChI=1S/C17H23N3O4S/c1-4-17(15(23)24-3)12-11(13(21)19(2)14(12)22)10-7-18-16(20(10)17)25-8-9-5-6-9/h9-12H,4-8H2,1-3H3/t10-,11+,12-,17-/m1/s1
- Stored Murcko scaffold
- [N]1[CH]C2CN3C(=NCC3C2[CH]1)SCC4CC4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.449 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.645
- 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 · 87349530