Molecule card · MolClass #34248
49736865
49736865: 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
- 49736865Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34248
- InChIKey
- REFULGMCXJDTEN-UHFFFAOYSA-N
- Canonical SMILES
- CC(CNC(=O)c1ccc(cc1)OC2CCN(CC2)Cc3ccccn3)c4ccccc4
- Standard InChI
- InChI=1S/C27H31N3O2/c1-21(22-7-3-2-4-8-22)19-29-27(31)23-10-12-25(13-11-23)32-26-14-17-30(18-15-26)20-24-9-5-6-16-28-24/h2-13,16,21,26H,14-15,17-20H2,1H3,(H,29,31)
- Stored Murcko scaffold
- n1ccccc1CN2CCC(Oc3ccc(cc3)[CH]NCCc4ccccc4)CC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.555 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.446
- 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 · 49736865