Molecule card · MolClass #30411
24799445
24799445: 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
- 24799445Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30411
- InChIKey
- LULOOOSDHXAZDJ-GASCZTMLSA-N
- Canonical SMILES
- CC1CN(CC(C)O1)C(=O)c5nc2ccc(cn2c5(CN4CCc3c(ccs3)C4))Cl
- Standard InChI
- InChI=1S/C22H25ClN4O2S/c1-14-9-26(10-15(2)29-14)22(28)21-18(27-12-17(23)3-4-20(27)24-21)13-25-7-5-19-16(11-25)6-8-30-19/h3-4,6,8,12,14-15H,5,7,9-11,13H2,1-2H3/t14-,15+
- Stored Murcko scaffold
- n1c([CH]N2CCOCC2)c(n3ccccc13)CN4Cc5ccsc5CC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.979 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.231
- 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 · 24799445