Molecule card · MolClass #33412
49721190
49721190: 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
- 49721190Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33412
- InChIKey
- UCTIILDNKLCBFG-UHFFFAOYSA-N
- Canonical SMILES
- COCc4ccc(CN3CCCCC3(C(=O)Nc1ccc(nc1)Oc2ccccc2))o4
- Standard InChI
- InChI=1S/C24H27N3O4/c1-29-17-21-12-11-20(30-21)16-27-14-6-5-9-22(27)24(28)26-18-10-13-23(25-15-18)31-19-7-3-2-4-8-19/h2-4,7-8,10-13,15,22H,5-6,9,14,16-17H2,1H3,(H,26,28)
- Stored Murcko scaffold
- n1cc(ccc1Oc2ccccc2)N[CH]C3N(Cc4occc4)CCCC3
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.49 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.85
- 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 · 49721190