Structure of molecule 38551

Molecule card · MolClass #38551

26719816

26719816: 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
26719816Mitochondrial Fusion · compound_name
MolClass ID
38551
InChIKey
TZJALUIVHRYQQB-XLRXWWTNSA-N
Canonical SMILES
COc1ccc(cc1)C=3Oc4c(CC=C(C)C)c(cc(O)c4(C(=O)C=3(OC2OC(C)C(O)C(O)C2(O))))OC5OC(CO)C(O)C(O)C5(O)
Standard InChI
InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1
Stored Murcko scaffold
O1c2cc(OC3OCCCC3)ccc2[CH]C(OC4OCCCC4)=C1c5ccccc5

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
12
CDK 2.12 · 2026-08-19
Hydrogen bond donors
8
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
234.29 Ų
CDK 2.12 · 2026-08-19
Molecular weight
676.663 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.413
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 · 26719816