Molecule card · MolClass #46090

14728696

14728696: 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: 14728696Mitochondrial Fusion · compound_name
MolClass ID: 46090
InChIKey: WPTFVNOXPAVWDG-LGGPKWAASA-N
Canonical SMILES: CCN2C(=O)C3CCC1C(CC(O)C(O)C1C3(C2(=O)))=NOCC(C)C(OCc4ccccc4)C(C)C
Standard InChI: InChI=1S/C28H40N2O6/c1-5-30-27(33)20-12-11-19-21(13-22(31)25(32)23(19)24(20)28(30)34)29-36-14-17(4)26(16(2)3)35-15-18-9-7-6-8-10-18/h6-10,16-17,19-20,22-26,31-32H,5,11-15H2,1-4H3/b29-21+/t17-,19+,20-,22-,23+,24-,25-,26-/m1/s1
Stored Murcko scaffold: [N]1[CH]C2CCC3C(=NOCCCOCc4ccccc4)CCCC3C2[CH]1

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 500.628 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.581; 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 · 14728696