Molecule card · MolClass #33910
49816936
49816936: 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
- 49816936Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33910
- InChIKey
- DXRWRXUEOAMZSE-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1ccc(cc1)NC2CCCN(C2)C(=O)c4cccc3nccnc34
- Standard InChI
- InChI=1S/C23H26N4O/c1-16(2)17-8-10-18(11-9-17)26-19-5-4-14-27(15-19)23(28)20-6-3-7-21-22(20)25-13-12-24-21/h3,6-13,16,19,26H,4-5,14-15H2,1-2H3
- Stored Murcko scaffold
- n1ccnc2c1cccc2[CH]N3CCCC(Nc4ccccc4)C3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.48 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.915
- 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 · 49816936