Molecule card · MolClass #27551
24779136
24779136: 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
- 24779136Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27551
- InChIKey
- ZMUVVTZGVJGKCZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C3c4nncn4(c1cccnc1N3(CCNc2ncc(cc2Cl)C(F)(F)F))
- Standard InChI
- InChI=1S/C16H11ClF3N7O/c17-10-6-9(16(18,19)20)7-23-12(10)21-4-5-26-13-11(2-1-3-22-13)27-8-24-25-14(27)15(26)28/h1-3,6-8H,4-5H2,(H,21,23)
- Stored Murcko scaffold
- n1nc2[CH]N(c3ncccc3-n2c1)CCNc4ncccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.754 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.971
- 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 · 24779136