Molecule card · MolClass #37615

17504731

17504731: 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: 17504731Mitochondrial Fusion · compound_name
MolClass ID: 37615
InChIKey: OVSQVDMCBVZWGM-UHFFFAOYSA-N
Canonical SMILES: OCC4OC(OC=2C(=O)c3c(O)cc(O)cc3(OC=2(c1ccc(O)c(O)c1)))C(O)C(O)C4(O)
Standard InChI: InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2
Stored Murcko scaffold: O1c2ccccc2[CH]C(OC3OCCCC3)=C1c4ccccc4

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.

17504718#37441
26719900#37684
17505072#38192
CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O#155823

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 206.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 464.377 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.782; 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 · 17504731