Structure of molecule 26251

Molecule card · MolClass #26251

24818623

24818623: 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
24818623Antifungal Pump Inhibitors · compound_name
24818623Mitochondrial Fusion · compound_name
MolClass ID
26251
InChIKey
MCNJIEZWPGNTHD-UHFFFAOYSA-N
Canonical SMILES
Cc3cc(c4NC(c1ccccn1)C2CC=CC2c4(c3(C)))[N+](=O)[O-]
Standard InChI
InChI=1S/C19H19N3O2/c1-11-10-16(22(23)24)19-17(12(11)2)13-6-5-7-14(13)18(21-19)15-8-3-4-9-20-15/h3-6,8-10,13-14,18,21H,7H2,1-2H3
Stored Murcko scaffold
n1ccccc1C2Nc3ccccc3C4C=CCC42

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
68.06 Ų
CDK 2.12 · 2026-08-19
Molecular weight
321.374 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.77
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 · 24818623

  • Mitochondrial Fusion

    Dataset #19 · 24818623