Molecule card · MolClass #30075
3715324
3715324: 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
- 3715324Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30075
- InChIKey
- TWKWHPUPCOCRHI-UHFFFAOYSA-N
- Canonical SMILES
- CC4(C)(C3CCC4(C)(c2c3(c(nn2(c1ccccc1))C(=O)O)))
- Standard InChI
- InChI=1S/C18H20N2O2/c1-17(2)12-9-10-18(17,3)15-13(12)14(16(21)22)19-20(15)11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,21,22)
- Stored Murcko scaffold
- n1cc2c(n1-c3ccccc3)C4CCC2C4
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.
- 14743714#51418
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.693
- 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 · 3715324