Molecule card · MolClass #28920
49720948
49720948: 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
- 49720948Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28920
- InChIKey
- RRXSXKKMRCBXEU-UHFFFAOYSA-N
- Canonical SMILES
- CCc3nccn3(CCC(=O)N1CCCC(C1)Nc2ccc(F)cc2)
- Standard InChI
- InChI=1S/C19H25FN4O/c1-2-18-21-10-13-23(18)12-9-19(25)24-11-3-4-17(14-24)22-16-7-5-15(20)6-8-16/h5-8,10,13,17,22H,2-4,9,11-12,14H2,1H3
- Stored Murcko scaffold
- n1ccn(c1)CC[CH]N2CCCC(Nc3ccccc3)C2
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.427 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.389
- 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 · 49720948