Structure of molecule 28832

Molecule card · MolClass #28832

14739706

14739706: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
14739706Antifungal Pump Inhibitors · compound_name
14739706Mitochondrial Fusion · compound_name
MolClass ID
28832
InChIKey
QPZABJNXOHKDGE-UHFFFAOYSA-N
Canonical SMILES
O=C1CCC(C(N1)c2cccc(c2Cl)Cl)[N+](=O)[O-]
Standard InChI
InChI=1S/C11H10Cl2N2O3/c12-7-3-1-2-6(10(7)13)11-8(15(17)18)4-5-9(16)14-11/h1-3,8,11H,4-5H2,(H,14,16)
Stored Murcko scaffold
c1ccc(cc1)C2N[CH]CCC2

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
2
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
72.24 Ų
CDK 2.12 · 2026-08-19
Molecular weight
289.115 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.678
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 · 14739706

  • Mitochondrial Fusion

    Dataset #19 · 14739706