Molecule card · MolClass #42956

858677

858677: 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: 858677Mitochondrial Fusion · compound_name
MolClass ID: 42956
InChIKey: XNSVTSBDYYWHER-YBFXNURJSA-N
Canonical SMILES: COc1ccc(OC)c(c1)N=CC=3C(=O)OC2(CCCCC2)OC=3(O)
Standard InChI: InChI=1S/C18H21NO6/c1-22-12-6-7-15(23-2)14(10-12)19-11-13-16(20)24-18(25-17(13)21)8-4-3-5-9-18/h6-7,10-11,20H,3-5,8-9H2,1-2H3/b19-11+
Stored Murcko scaffold: N(=CC=1[CH]OC2(OC1)CCCCC2)c3ccccc3

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.

858739#31230
14724665#44570
860316#48683

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.363 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.454; 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 · 858677