Molecule card · MolClass #28401
24792761
24792761: 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
- 24792761Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28401
- InChIKey
- ADYHLAWJIZNJMM-UHFFFAOYSA-N
- Canonical SMILES
- CCCc2noc3NC(N)=C(C#N)C(c1cc(ccc1(F))Br)c23
- Standard InChI
- InChI=1S/C16H14BrFN4O/c1-2-3-12-14-13(9-6-8(17)4-5-11(9)18)10(7-19)15(20)21-16(14)23-22-12/h4-6,13,21H,2-3,20H2,1H3
- Stored Murcko scaffold
- n1oc2NC=CC(c3ccccc3)c2c1
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.
- 22413546#31076
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.211 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.382
- 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 · 24792761