Molecule card · MolClass #47727

14731192

14731192: 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: 14731192Mitochondrial Fusion · compound_name
MolClass ID: 47727
InChIKey: RULNNPFNXBXWCB-UHFFFAOYSA-N
Canonical SMILES: CC(C)CCNC(=O)CC3C(=O)N(Cc1ccccc1)C(C)c4nc2ccccc2n34
Standard InChI: InChI=1S/C25H30N4O2/c1-17(2)13-14-26-23(30)15-22-25(31)28(16-19-9-5-4-6-10-19)18(3)24-27-20-11-7-8-12-21(20)29(22)24/h4-12,17-18,22H,13-16H2,1-3H3,(H,26,30)
Stored Murcko scaffold: n1c2ccccc2n3c1CN([CH]C3)Cc4ccccc4

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.

4248778#46550
24813607#47733

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 418.532 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.751; 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 · 14731192