Molecule card · MolClass #41330

858556

858556: 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: 858556Mitochondrial Fusion · compound_name
MolClass ID: 41330
InChIKey: FISZGKVKAALXPP-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)cc(c1)CC3CC(=O)N(c2cc(C)on2)C3(=O)
Standard InChI: InChI=1S/C17H18N2O3/c1-10-4-11(2)6-13(5-10)8-14-9-16(20)19(17(14)21)15-7-12(3)22-18-15/h4-7,14H,8-9H2,1-3H3
Stored Murcko scaffold: n1occc1N2[CH]CC([CH]2)Cc3ccccc3

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.

14726525#42565
7973241#44343
14731681#45728

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 298.337 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.633; 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 · 858556