Molecule card · MolClass #30984
24821964
24821964: 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
- 24821964Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30984
- InChIKey
- QDXUAQBOUYZXMH-UHFFFAOYSA-N
- Canonical SMILES
- CC2=NN(CC1CC1)C(=O)N2N(C)c3ncc(cc3Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C14H15ClF3N5O/c1-8-20-22(7-9-3-4-9)13(24)23(8)21(2)12-11(15)5-10(6-19-12)14(16,17)18/h5-6,9H,3-4,7H2,1-2H3
- Stored Murcko scaffold
- n1ccccc1NN2C=NN([CH]2)CC3CC3
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
- 6
- 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
- 52.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.75 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.965
- 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 · 24821964