Molecule card · MolClass #32914
24816976
24816976: 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
- 24816976Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32914
- InChIKey
- MMOOIYBJNFURFU-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)NC(=O)C1=CN(C(=O)NC1(=O))N(C)c2ncc(cc2Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C15H13ClF3N5O5/c1-3-29-14(28)22-12(26)8-6-24(13(27)21-11(8)25)23(2)10-9(16)4-7(5-20-10)15(17,18)19/h4-6H,3H2,1-2H3,(H,21,25,27)(H,22,26,28)
- Stored Murcko scaffold
- n1ccccc1NN2C=C[CH]N[CH]2
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
- 10
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 435.743 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.614
- 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 · 24816976