Molecule card · MolClass #38993

17413429

17413429: 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: 17413429Mitochondrial Fusion · compound_name
MolClass ID: 38993
InChIKey: IKMYHRZEPWIULH-UHFFFAOYSA-N
Canonical SMILES: CC7OC(Oc2ccc1C=CC(=O)Oc1c2c6c(O)ccc5C=C(Oc3ccc4C=CC(=O)Oc4(c3))C(=O)Oc56)C(O)C(O)C7(O)
Standard InChI: InChI=1S/C33H24O13/c1-14-27(37)28(38)29(39)33(41-14)44-20-9-4-16-6-11-24(36)45-30(16)26(20)25-19(34)8-3-17-12-22(32(40)46-31(17)25)42-18-7-2-15-5-10-23(35)43-21(15)13-18/h2-14,27-29,33-34,37-39H,1H3
Stored Murcko scaffold: O1[CH]C=Cc2ccc(OC=3[CH]Oc4c(cccc4-c5c(OC6OCCCC6)ccc7C=C[CH]Oc75)C3)cc12

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 187.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 628.537 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.609; 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 · 17413429