Molecule card · MolClass #41412

4248279

4248279: 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: 4248279Mitochondrial Fusion · compound_name
MolClass ID: 41412
InChIKey: JRTOHKDXBKZGGE-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1(O))C3NC(CC(C)C)(C(=O)O)C4C(=O)N(Cc2ccccc2)C(=O)C34
Standard InChI: InChI=1S/C25H28N2O6/c1-14(2)12-25(24(31)32)19-18(20(26-25)16-10-7-11-17(33-3)21(16)28)22(29)27(23(19)30)13-15-8-5-4-6-9-15/h4-11,14,18-20,26,28H,12-13H2,1-3H3,(H,31,32)
Stored Murcko scaffold: c1ccc(cc1)CN2[CH]C3CNC(c4ccccc4)C3[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.

7968514#43941
4246872#44783
7965810#44931

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.501 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.11; 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 · 4248279