Structure of molecule 51247

Molecule card · MolClass #51247

17387922

17387922: 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
17387922Mitochondrial Fusion · compound_name
MolClass ID
51247
InChIKey
IUVKQYFSGMKRFX-UHFFFAOYSA-N
Canonical SMILES
CC(C)OC(=O)c2c(csc2(NC(=O)C1CCCO1))c3ccc(cc3)C(C)C
Standard InChI
InChI=1S/C22H27NO4S/c1-13(2)15-7-9-16(10-8-15)17-12-28-21(19(17)22(25)27-14(3)4)23-20(24)18-6-5-11-26-18/h7-10,12-14,18H,5-6,11H2,1-4H3,(H,23,24)
Stored Murcko scaffold
O1CCCC1[CH]Nc2scc(c2)-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.

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
92.87 Ų
CDK 2.12 · 2026-08-19
Molecular weight
401.521 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.225
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 · 17387922