Structure of molecule 37701

Molecule card · MolClass #37701

22413087

22413087: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
22413087Mitochondrial Fusion · compound_name
MolClass ID
37701
InChIKey
YATCIHIUWARHCF-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)C3=NC(C)(C)N4C(c2ccc(cc2)[N+](=O)[O-])C34
Standard InChI
InChI=1S/C19H19N3O2/c1-12-4-6-13(7-5-12)16-18-17(21(18)19(2,3)20-16)14-8-10-15(11-9-14)22(23)24/h4-11,17-18H,1-3H3
Stored Murcko scaffold
N1=C(c2ccccc2)C3N(C1)C3c4ccccc4

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
58.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
321.374 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.23
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.

  • Mitochondrial Fusion

    Dataset #19 · 22413087