Molecule card · MolClass #28910
26728471
26728471: 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
- 26728471Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28910
- InChIKey
- LHMJRAAQHHRNBB-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N1CCC(CC1)C3=NNC(=O)C3(N=Nc2ccc(F)cc2(F))
- Standard InChI
- InChI=1S/C16H17F2N5O2/c1-9(24)23-6-4-10(5-7-23)14-15(16(25)22-20-14)21-19-13-3-2-11(17)8-12(13)18/h2-3,8,10,15H,4-7H2,1H3,(H,22,25)
- Stored Murcko scaffold
- N(=NC1[CH]NN=C1C2CC[N]CC2)c3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.336 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.277
- 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 · 26728471