Molecule card · MolClass #35584

22401401

22401401: 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: 22401401Mitochondrial Fusion · compound_name
MolClass ID: 35584
InChIKey: AMOGMTLMADGEOQ-UDHFVGDGSA-N
Canonical SMILES: CC4C(=O)OC5C(O)C36(C2OC(=O)C6(OC1OC(=O)C(O)C13(C(C2(O))C(C)(C)C))(C45(O)))
Standard InChI: InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10-,11-,15-,17?,18?,19-,20?/m1/s1
Stored Murcko scaffold: O1[CH]CC23CCC4O[CH]C5(OC12)C6C[CH]OC6CC453

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.

Ginkgolide A#1608
2141044#15657
49664997#25848
22401402#35642
CC1C(=O)OC2CC34C5CC(C(C)(C)C)C63C(O)C(=O)OC6OC4(C(=O)O5)C12O#155337
CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C34C(C(C)(C)C)C5O)C12O#155841

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 440.399 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.095; 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 · 22401401