Molecule card · MolClass #28580
49669494
49669494: 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
- 49669494Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28580
- InChIKey
- KHZZMTAJRIDFIB-SFHVURJKSA-N
- Canonical SMILES
- CCN(CC)C1=CC=C3C(=CC1(=O))C(CCc2cc(OC)c(OC)c(OC)c23)NC
- Standard InChI
- InChI=1S/C24H32N2O4/c1-7-26(8-2)19-12-10-16-17(14-20(19)27)18(25-3)11-9-15-13-21(28-4)23(29-5)24(30-6)22(15)16/h10,12-14,18,25H,7-9,11H2,1-6H3/t18-/m0/s1
- Stored Murcko scaffold
- C1=CC=C2c3ccccc3CCCC2=C[CH]1
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.
- LOPAC 00810#292
- Trimethylcolchicinic acid#1484
- Colchicine#1635
- 477-30-5#3054
- 477-30-5#8917
- 53278#11213
- 49669917#26303
- COc1cc2CCC(N)C3=CC(=O)C(O)=CC=C3c2c(OC)c1OC#155254
- COc1cc2CCC(NC(C)=O)C3=CC(=O)C(O)=CC=C3c2c(OC)c1OC#156476
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.523 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.919
- 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 · 49669494