Molecule card · MolClass #40655

24782697

24782697: 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: 24782697Mitochondrial Fusion · compound_name
MolClass ID: 40655
InChIKey: AZBCCXGNYMFLNL-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C3=C(C)N(C)C(=O)NC3(c1cc2OCOc2(cc1[N+](=O)[O-]))
Standard InChI: InChI=1S/C15H15N3O7/c1-7-12(14(19)23-3)13(16-15(20)17(7)2)8-4-10-11(25-6-24-10)5-9(8)18(21)22/h4-5,13H,6H2,1-3H3,(H,16,20)
Stored Murcko scaffold: [N]1C=CC(N[CH]1)c2ccc3OCOc3c2

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.

7977321#30202
24708059#40374
24809929#43061
7972777#43818
24809511#44056

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.296 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.902; 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 · 24782697