Molecule card · MolClass #48683

860316

860316: 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: 860316Mitochondrial Fusion · compound_name
MolClass ID: 48683
InChIKey: HZWZVBFELIODKK-YBFXNURJSA-N
Canonical SMILES: COC(=O)c3ccccc3(N=CC=2C(=O)OC1(CCCCC1)OC=2(O))
Standard InChI: InChI=1S/C18H19NO6/c1-23-15(20)12-7-3-4-8-14(12)19-11-13-16(21)24-18(25-17(13)22)9-5-2-6-10-18/h3-4,7-8,11,21H,2,5-6,9-10H2,1H3/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
858677#42956
14724665#44570

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 94.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.347 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.56; 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 · 860316