Molecule card · MolClass #43444

17505754

17505754: 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: 17505754Mitochondrial Fusion · compound_name
MolClass ID: 43444
InChIKey: FIAAVMJLAGNUKW-VQVVXJKKSA-N
Canonical SMILES: OCC1OC(C(O)C(O)C1(O))c3c(O)c2C(=O)C=C(Oc2c(c3(O))C4OC(CO)C(O)C(O)C4(O))c5ccc(O)cc5
Standard InChI: InChI=1S/C27H30O15/c28-6-12-17(32)21(36)23(38)26(41-12)15-19(34)14-10(31)5-11(8-1-3-9(30)4-2-8)40-25(14)16(20(15)35)27-24(39)22(37)18(33)13(7-29)42-27/h1-5,12-13,17-18,21-24,26-30,32-39H,6-7H2/t12-,13-,17-,18-,21+,22+,23-,24-,26+,27+/m1/s1
Stored Murcko scaffold: O1C(=C[CH]c2cc(cc(c12)C3OCCCC3)C4OCCCC4)c5ccccc5

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: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 11; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 267.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 594.519 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.186; 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 · 17505754