Molecule card · MolClass #42867

17514018

17514018: 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: 17514018Mitochondrial Fusion · compound_name
MolClass ID: 42867
InChIKey: DIPRAFIKGBYDDD-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)c2c4c(cc(C)[n+]2([O-]))oc3ccc(cc34)OC
Standard InChI: InChI=1S/C20H17NO4/c1-12-10-18-19(16-11-15(24-3)8-9-17(16)25-18)20(21(12)22)13-4-6-14(23-2)7-5-13/h4-11H,1-3H3
Stored Murcko scaffold: o1c2ccccc2c3c1cc[nH+]c3-c4ccccc4

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.

17514016#41566
17513695#43935

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 335.354 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.908; 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 · 17514018