Molecule card · MolClass #42209

853457

853457: 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: 853457Mitochondrial Fusion · compound_name
MolClass ID: 42209
InChIKey: KTRDUBAGADPKCC-UHFFFAOYSA-N
Canonical SMILES: CC(C)CCN5C(=O)C3C(C(=O)Nc1cc(C)on1)C2(C)(C=CC3(O2)C5(C(=O)NCc4ccccc4))
Standard InChI: InChI=1S/C27H32N4O5/c1-16(2)10-13-31-22(24(33)28-15-18-8-6-5-7-9-18)27-12-11-26(4,36-27)20(21(27)25(31)34)23(32)29-19-14-17(3)35-30-19/h5-9,11-12,14,16,20-22H,10,13,15H2,1-4H3,(H,28,33)(H,29,30,32)
Stored Murcko scaffold: n1occc1N[CH]C2C3OC4(C=C3)C([N][CH]C24)[CH]NCc5ccccc5

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 492.568 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.227; 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 · 853457