Molecule card · MolClass #31904
50085909
50085909: 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
- 50085909Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31904
- InChIKey
- QPWRUEVTBLYWBE-HOCLYGCPSA-N
- Canonical SMILES
- CC(C)CC2CNC(=O)C(=O)N2(CC(C)NC(=O)Cc1ccccc1)
- Standard InChI
- InChI=1S/C19H27N3O3/c1-13(2)9-16-11-20-18(24)19(25)22(16)12-14(3)21-17(23)10-15-7-5-4-6-8-15/h4-8,13-14,16H,9-12H2,1-3H3,(H,20,24)(H,21,23)/t14-,16-/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)C[CH]NCCN2[CH][CH]NCC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.637
- 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 · 50085909