Molecule card · MolClass #46333

17407408

17407408: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 17407408Mitochondrial Fusion · compound_name
MolClass ID: 46333
InChIKey: CTRKQUBNIIMGIZ-UHFFFAOYSA-N
Canonical SMILES: CC(C)CCNC(=O)C24(CN(Cc1ccccc1)CC4(C(=NO2)c3ccc(cc3)[N+](=O)[O-]))
Standard InChI: InChI=1S/C24H28N4O4/c1-17(2)12-13-25-23(29)24-16-27(14-18-6-4-3-5-7-18)15-21(24)22(26-32-24)19-8-10-20(11-9-19)28(30)31/h3-11,17,21H,12-16H2,1-2H3,(H,25,29)
Stored Murcko scaffold: N=1OC2CN(Cc3ccccc3)CC2C1c4ccccc4

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.504 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.292; 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 · 17407408