Structure of molecule 38954

Molecule card · MolClass #38954

24823337

24823337: 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
24823337Mitochondrial Fusion · compound_name
MolClass ID
38954
InChIKey
SAHLSUNCFGLPFM-UHFFFAOYSA-N
Canonical SMILES
COc1cccc(c1)C4CC(=O)Nc3c4(c(O)nc2ncnn23)
Standard InChI
InChI=1S/C15H13N5O3/c1-23-9-4-2-3-8(5-9)10-6-11(21)18-13-12(10)14(22)19-15-16-7-17-20(13)15/h2-5,7,10H,6H2,1H3,(H,18,21)(H,16,17,19,22)
Stored Murcko scaffold
n1cnn2c1ncc3c2N[CH]CC3c4ccccc4

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
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
101.64 Ų
CDK 2.12 · 2026-08-19
Molecular weight
311.296 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.067
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 · 24823337