Molecule card · MolClass #34039
26727004
26727004: 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
- 26727004Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34039
- InChIKey
- RIDCSRXDAJIOOZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NNc1ccccc1(F))C2CCC2
- Standard InChI
- InChI=1S/C11H13FN2O/c12-9-6-1-2-7-10(9)13-14-11(15)8-4-3-5-8/h1-2,6-8,13H,3-5H2,(H,14,15)
- Stored Murcko scaffold
- c1ccc(cc1)NN[CH]C2CCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 208.233 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.588
- 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 · 26727004