Molecule card · MolClass #27459
24784915
24784915: 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
- 24784915Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27459
- InChIKey
- GTKOVSFMNDHKMS-UHFFFAOYSA-N
- Canonical SMILES
- Fc1ccc(cc1)C4CCCN4(Cc2nc(no2)c3cnccn3)
- Standard InChI
- InChI=1S/C17H16FN5O/c18-13-5-3-12(4-6-13)15-2-1-9-23(15)11-16-21-17(22-24-16)14-10-19-7-8-20-14/h3-8,10,15H,1-2,9,11H2
- Stored Murcko scaffold
- n1ccnc(c1)-c2noc(n2)CN3CCCC3c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.977
- 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 · 24784915