Structure of molecule 33028

Molecule card · MolClass #33028

24788506

24788506: 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
24788506Antifungal Pump Inhibitors · compound_name
24788506Mitochondrial Fusion · compound_name
MolClass ID
33028
InChIKey
CRVMXEUKMAQGFY-UHFFFAOYSA-N
Canonical SMILES
O=C1Oc3ccc(cc3(C=C1C(=O)n2cccn2))[N+](=O)[O-]
Standard InChI
InChI=1S/C13H7N3O5/c17-12(15-5-1-4-14-15)10-7-8-6-9(16(19)20)2-3-11(8)21-13(10)18/h1-7H
Stored Murcko scaffold
n1cccn1[CH]C=2[CH]Oc3ccccc3C2

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
104.33 Ų
CDK 2.12 · 2026-08-19
Molecular weight
285.212 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.638
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 · 24788506

  • Mitochondrial Fusion

    Dataset #19 · 24788506