Structure of molecule 26282

Molecule card · MolClass #26282

22403798

22403798: 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
22403798Antifungal Pump Inhibitors · compound_name
22403798Mitochondrial Fusion · compound_name
MolClass ID
26282
InChIKey
JVPFLGAVHMWNSY-UHFFFAOYSA-N
Canonical SMILES
O=[N+]([O-])NC3=NCN(Cc1ccco1)CN3(Cc2ccco2)
Standard InChI
InChI=1S/C13H15N5O4/c19-18(20)15-13-14-9-16(7-11-3-1-5-21-11)10-17(13)8-12-4-2-6-22-12/h1-6H,7-10H2,(H,14,15)
Stored Murcko scaffold
N1=CN(Cc2occc2)CN(C1)Cc3occc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
100.29 Ų
CDK 2.12 · 2026-08-19
Molecular weight
305.29 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.066
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 · 22403798

  • Mitochondrial Fusion

    Dataset #19 · 22403798