Molecule card · MolClass #41251

17511091

17511091: 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: 17511091Mitochondrial Fusion · compound_name
MolClass ID: 41251
InChIKey: INUTWYZPTHNLRK-GZTJUZNOSA-N
Canonical SMILES: O=C(CON=C1CCCc2nonc12)Nc3ccc(cc3)Br
Standard InChI: InChI=1S/C14H13BrN4O3/c15-9-4-6-10(7-5-9)16-13(20)8-21-17-11-2-1-3-12-14(11)19-22-18-12/h4-7H,1-3,8H2,(H,16,20)/b17-11+
Stored Murcko scaffold: n1onc2c1C(=NOC[CH]Nc3ccccc3)CCC2

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.

24811467#30511
17511138#44471
24811582#45135

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 89.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.182 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.099; 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 · 17511091