Structure of molecule 28553

Molecule card · MolClass #28553

24822760

24822760: 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
24822760Antifungal Pump Inhibitors · compound_name
24822760Mitochondrial Fusion · compound_name
MolClass ID
28553
InChIKey
XEUUPPOIHWHRDB-FNORWQNLSA-N
Canonical SMILES
CN1CCOC1(=C(C(=C(Cl)Cl)Cl)[N+](=O)[O-])
Standard InChI
InChI=1S/C7H7Cl3N2O3/c1-11-2-3-15-7(11)5(12(13)14)4(8)6(9)10/h2-3H2,1H3/b7-5+
Stored Murcko scaffold
O1[CH]NCC1

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
55.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
273.501 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.594
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 · 24822760

  • Mitochondrial Fusion

    Dataset #19 · 24822760