Molecule card · MolClass #38083

24840445

24840445: 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: 24840445Mitochondrial Fusion · compound_name
MolClass ID: 38083
InChIKey: BRCFZLHPGDQFNJ-UHFFFAOYSA-N
Canonical SMILES: COCCn2c(C)cc(C(=O)COc1ccc(C)nc1[N+](=O)[O-])c2(C)
Standard InChI: InChI=1S/C17H21N3O5/c1-11-5-6-16(17(18-11)20(22)23)25-10-15(21)14-9-12(2)19(13(14)3)7-8-24-4/h5-6,9H,7-8,10H2,1-4H3
Stored Murcko scaffold: n1cccc(OC[CH]c2cc[nH]c2)c1

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.

24825339#31126
24836442#38735

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.366 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.282; 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 · 24840445