Structure of molecule 35058

Molecule card · MolClass #35058

17508167

17508167: 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
17508167Antifungal Pump Inhibitors · compound_name
17508167Mitochondrial Fusion · compound_name
MolClass ID
35058
InChIKey
DMELURZBMAWHKC-UHFFFAOYSA-N
Canonical SMILES
O=C2Oc1ccccc1C(=C2[N+](=O)[O-])N3CCCCC3
Standard InChI
InChI=1S/C14H14N2O4/c17-14-13(16(18)19)12(15-8-4-1-5-9-15)10-6-2-3-7-11(10)20-14/h2-3,6-7H,1,4-5,8-9H2
Stored Murcko scaffold
O1[CH]C=C(c2ccccc12)N3CCCCC3

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
72.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
274.272 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.509
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 · 17508167

  • Mitochondrial Fusion

    Dataset #19 · 17508167