Molecule card · MolClass #48617

14724343

14724343: 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: 14724343Mitochondrial Fusion · compound_name
MolClass ID: 48617
InChIKey: SPUYWBRASNCZCJ-PXLXIMEGSA-N
Canonical SMILES: CC5=C(NC=C3C(=O)N(Cc1ccco1)C(=O)c2ccccc23)C(=O)N(c4ccccc4)N5(C)
Standard InChI: InChI=1S/C26H22N4O4/c1-17-23(26(33)30(28(17)2)18-9-4-3-5-10-18)27-15-22-20-12-6-7-13-21(20)24(31)29(25(22)32)16-19-11-8-14-34-19/h3-15,27H,16H2,1-2H3/b22-15+
Stored Murcko scaffold: o1cccc1CN2[CH]c3ccccc3C(=CNC4=CNN([CH]4)c5ccccc5)[CH]2

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.

CN1N(C(=O)C(NC=C2C(=O)N(Cc3occc3)C(=O)c3ccccc23)=C1C)c1ccccc1#153578

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.478 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 14724343