Molecule card · MolClass #44854

17413253

17413253: 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: 17413253Mitochondrial Fusion · compound_name
MolClass ID: 44854
InChIKey: IJQPHUGDCQVBCH-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc2cccc1ccccc12)c3nn(cc3[N+](=O)[O-])C56(CC4CC(CC(C4)C5)C6)
Standard InChI: InChI=1S/C24H24N4O3/c29-23(25-20-7-3-5-18-4-1-2-6-19(18)20)22-21(28(30)31)14-27(26-22)24-11-15-8-16(12-24)10-17(9-15)13-24/h1-7,14-17H,8-13H2,(H,25,29)
Stored Murcko scaffold: n1c(ccn1C23CC4CC(CC(C4)C2)C3)[CH]Nc5cccc6ccccc65

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.473 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.847; 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 · 17413253