Molecule card · MolClass #27724
7965112
7965112: 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
- 7965112Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27724
- InChIKey
- QDAAMCUWOTYVCQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn3ncc2C(=O)Oc1ccccc1c23)N5CCCN(Cc4ccccc4(F))C5
- Standard InChI
- InChI=1S/C23H21FN4O3/c24-19-8-3-1-6-16(19)13-26-10-5-11-27(15-26)21(29)14-28-22-17-7-2-4-9-20(17)31-23(30)18(22)12-25-28/h1-4,6-9,12H,5,10-11,13-15H2
- Stored Murcko scaffold
- n1cc2[CH]Oc3ccccc3-c2n1C[CH]N4CN(Cc5ccccc5)CCC4
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
- 5
- 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
- 67.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.437 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.43
- 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 · 7965112