Structure of molecule 27332

Molecule card · MolClass #27332

14733261

14733261: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
14733261Antifungal Pump Inhibitors · compound_name
14733261Mitochondrial Fusion · compound_name
MolClass ID
27332
InChIKey
HGNKLVTXYITZSJ-UHFFFAOYSA-N
Canonical SMILES
Oc1c(cnc2c(F)c(F)c(F)cc12)c3ncc(cc3Cl)C(F)(F)F
Standard InChI
InChI=1S/C15H5ClF6N2O/c16-8-1-5(15(20,21)22)3-23-12(8)7-4-24-13-6(14(7)25)2-9(17)10(18)11(13)19/h1-4H,(H,24,25)
Stored Murcko scaffold
n1ccccc1-c2cnc3ccccc3c2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
46.01 Ų
CDK 2.12 · 2026-08-19
Molecular weight
378.657 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.526
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 · 14733261

  • Mitochondrial Fusion

    Dataset #19 · 14733261