Molecule card · MolClass #35854

855671

855671: 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: 855671Mitochondrial Fusion · compound_name
MolClass ID: 35854
InChIKey: NCXMLFZGDNKEPB-ZTCXGQLRSA-N
Canonical SMILES: CC1CC=CC=CC=CC=CC(CC3OC(O)(CC(O)CC2OC2(C=CC(=O)O1))CC(O)C3(C(=O)O))OC4OC(C)C(O)C(N)C4(O)
Standard InChI: InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18?,19-,20?,21?,22?,23?,24?,25?,27?,28+,29-,30+,32+,33?/m1/s1
Stored Murcko scaffold: O1[CH]C=CC2OC2CCCC3OC(CCC3)CC(OC4OCCCC4)C=CC=CC=CC=CCC1

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 230.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 665.726 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.082; 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 · 855671