Structure of molecule 27476

Molecule card · MolClass #27476

24817967

24817967: 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
24817967Antifungal Pump Inhibitors · compound_name
24817967Mitochondrial Fusion · compound_name
MolClass ID
27476
InChIKey
BGJRMSFFQMWARR-UHFFFAOYSA-N
Canonical SMILES
NC(=NO)c2cccn2(Cc1ccccc1[N+](=O)[O-])
Standard InChI
InChI=1S/C12H12N4O3/c13-12(14-17)11-6-3-7-15(11)8-9-4-1-2-5-10(9)16(18)19/h1-7,17H,8H2,(H2,13,14)
Stored Murcko scaffold
c1ccc(cc1)Cn2cccc2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
106.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
260.249 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.185
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 · 24817967

  • Mitochondrial Fusion

    Dataset #19 · 24817967