Structure of molecule 31550

Molecule card · MolClass #31550

14741923

14741923: 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
14741923Antifungal Pump Inhibitors · compound_name
14741923Mitochondrial Fusion · compound_name
MolClass ID
31550
InChIKey
MTKYJDFQIRZBSQ-UHFFFAOYSA-N
Canonical SMILES
Cn2cnc(c2(Nc1ccc(O)cc1))[N+](=O)[O-]
Standard InChI
InChI=1S/C10H10N4O3/c1-13-6-11-9(14(16)17)10(13)12-7-2-4-8(15)5-3-7/h2-6,12,15H,1H3
Stored Murcko scaffold
n1c[nH]c(c1)Nc2ccccc2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
93.22 Ų
CDK 2.12 · 2026-08-19
Molecular weight
234.212 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.797
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 · 14741923

  • Mitochondrial Fusion

    Dataset #19 · 14741923