Molecule card · MolClass #52102

4256192

4256192: 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: 4256192Mitochondrial Fusion · compound_name
MolClass ID: 52102
InChIKey: NJDZDYYVACHNJC-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)CNC(=O)C2CC(=O)N(C2)c3ccc(cc3)OCC(=O)N4C(C)CCCC4(C)
Standard InChI: InChI=1S/C28H35N3O5/c1-19-5-4-6-20(2)31(19)27(33)18-36-25-13-9-23(10-14-25)30-17-22(15-26(30)32)28(34)29-16-21-7-11-24(35-3)12-8-21/h7-14,19-20,22H,4-6,15-18H2,1-3H3,(H,29,34)
Stored Murcko scaffold: O(c1ccc(cc1)N2[CH]CC([CH]NCc3ccccc3)C2)C[CH]N4CCCCC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.596 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.876; 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 · 4256192