Molecule card · MolClass #46462

17513432

17513432: 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: 17513432Mitochondrial Fusion · compound_name
MolClass ID: 46462
InChIKey: BWJQJMRLXWKBMU-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)OC(=O)NCC(=O)Oc2cc3OC(=O)C=C(c1ccccc1)c3(cc2Cl)
Standard InChI: InChI=1S/C22H20ClNO6/c1-22(2,3)30-21(27)24-12-20(26)29-18-11-17-15(9-16(18)23)14(10-19(25)28-17)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3,(H,24,27)
Stored Murcko scaffold: O1[CH]C=C(c2ccccc2)c3ccccc13

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.

3330-4053#24665
24801180#41416
22412144#42507
17412265#43206
7977864#43261
4265458#45211
COc1c(O)cc2c(-c3ccccc3)cc(=O)oc2c1OC#155649

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 429.851 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.682; 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 · 17513432