Molecule card · MolClass #51676

14731708

14731708: 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: 14731708Mitochondrial Fusion · compound_name
MolClass ID: 51676
InChIKey: ZINNRMKUSWYWQW-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(C)c(c1)N2CCN(CC2)C(=O)C(Cc3ccccc3)n4cccc4
Standard InChI: InChI=1S/C25H29N3O/c1-20-10-11-21(2)23(18-20)27-14-16-28(17-15-27)25(29)24(26-12-6-7-13-26)19-22-8-4-3-5-9-22/h3-13,18,24H,14-17,19H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)N2CCN([CH]C(n3cccc3)Cc4ccccc4)CC2

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.

5307622#9930
14733270#51611

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 28.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.518 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.002; 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 · 14731708