Molecule card · MolClass #43311

24836677

24836677: 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: 24836677Mitochondrial Fusion · compound_name
MolClass ID: 43311
InChIKey: XSNVNXWXTVHWSE-UHFFFAOYSA-N
Canonical SMILES: Cc1c3ccccc3(nc2CC(C)(C)CC(=O)c12)
Standard InChI: InChI=1S/C16H17NO/c1-10-11-6-4-5-7-12(11)17-13-8-16(2,3)9-14(18)15(10)13/h4-7H,8-9H2,1-3H3
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
14725006#41114

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 239.313 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.676; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24836677