Structure of molecule 27583

Molecule card · MolClass #27583

14730062

14730062: 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
14730062Antifungal Pump Inhibitors · compound_name
14730062Mitochondrial Fusion · compound_name
MolClass ID
27583
InChIKey
ZIBQCQDAFOPHBJ-UHFFFAOYSA-N
Canonical SMILES
Oc1cc(c(nn1)c2ccccc2)Cl
Standard InChI
InChI=1S/C10H7ClN2O/c11-8-6-9(14)12-13-10(8)7-4-2-1-3-5-7/h1-6H,(H,12,14)
Stored Murcko scaffold
n1nc(ccc1)-c2ccccc2

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
1
CDK 2.12 · 2026-08-19
Topological polar surface area
46.01 Ų
CDK 2.12 · 2026-08-19
Molecular weight
206.629 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.913
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 · 14730062

  • Mitochondrial Fusion

    Dataset #19 · 14730062