Structure of molecule 35143

Molecule card · MolClass #35143

17431571

17431571: 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
17431571Antifungal Pump Inhibitors · compound_name
17431571Mitochondrial Fusion · compound_name
MolClass ID
35143
InChIKey
KLYAJBVSMYMPQE-UHFFFAOYSA-N
Canonical SMILES
O=[N+]([O-])c3ccc(Oc2cccc1cccnc12)c(c3)[N+](=O)[O-]
Standard InChI
InChI=1S/C15H9N3O5/c19-17(20)11-6-7-13(12(9-11)18(21)22)23-14-5-1-3-10-4-2-8-16-15(10)14/h1-9H
Stored Murcko scaffold
n1cccc2cccc(Oc3ccccc3)c12

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
108.4 Ų
CDK 2.12 · 2026-08-19
Molecular weight
311.25 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.39
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 · 17431571

  • Mitochondrial Fusion

    Dataset #19 · 17431571