Molecule card · MolClass #41114

14725006

14725006: 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: 14725006Mitochondrial Fusion · compound_name
MolClass ID: 41114
InChIKey: LGKXKXHLMZBIGB-UHFFFAOYSA-N
Canonical SMILES: CCNc2c3ccccc3(nc1CC(C)(C)CC(=O)c12)
Standard InChI: InChI=1S/C17H20N2O/c1-4-18-16-11-7-5-6-8-12(11)19-13-9-17(2,3)10-14(20)15(13)16/h5-8H,4,9-10H2,1-3H3,(H,18,19)
Stored Murcko scaffold: n1c2ccccc2cc3[CH]CCCc13

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.

1539897#13159
1388347#13168
1918467#13175
1918716#13239
1918745#13240
1173064#13389
1920014#13435
24836677#43311

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 268.354 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.308; 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 · 14725006