Molecule card · MolClass #31003
49736169
49736169: 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
- 49736169Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31003
- InChIKey
- MACMMCDYLITBHI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)Cn4c5ccc(cc5(nc4(C2CCCN2c3nc(C)cs3)))C(F)(F)F
- Standard InChI
- InChI=1S/C24H23F3N4S/c1-15-5-7-17(8-6-15)13-31-20-10-9-18(24(25,26)27)12-19(20)29-22(31)21-4-3-11-30(21)23-28-16(2)14-32-23/h5-10,12,14,21H,3-4,11,13H2,1-2H3
- Stored Murcko scaffold
- n1ccsc1N2CCCC2c3nc4ccccc4n3Cc5ccccc5
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 456.528 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.473
- 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 · 49736169