Molecule card · MolClass #40545

17505215

17505215: 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: 17505215Mitochondrial Fusion · compound_name
MolClass ID: 40545
InChIKey: YPWDCHWVHUEDPI-UHFFFAOYSA-N
Canonical SMILES: NC=1CC(=O)N(N=1)c2cccc(c2)C(=O)O
Standard InChI: InChI=1S/C10H9N3O3/c11-8-5-9(14)13(12-8)7-3-1-2-6(4-7)10(15)16/h1-4H,5H2,(H2,11,12)(H,15,16)
Stored Murcko scaffold: N1=CC[CH]N1c2ccccc2

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.

89-25-8#6146
24794923#32373
24801137#33558
17432601#37452
24806192#38220
17414213#38536
24811437#46196
24806548#46314
CC(C)(C)C1CC(=O)N(N=1)c1ccccc1#154280
CC1CC(=O)N(N=1)c1cccc(c1)S(N)(=O)=O#154760

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 219.197 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.424; 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 · 17505215