Structure of molecule 8641

Molecule card · MolClass #8641

357-57-3

357-57-3: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
14719301Mitochondrial Fusion · compound_name
MolClass ID
8641
InChIKey
RRKTZKIUPZVBMF-IBTVXLQLSA-N
Canonical SMILES
COc1cc2c(cc1(OC))C57(CCN4CC6=CCOC3CC(=O)N2C7(C3C6(CC45)))
Standard InChI
InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+/m0/s1
Stored Murcko scaffold
O1CC=C2CN3CCC45c6ccccc6N7[CH]CC1C(C2CC34)C75

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
51.24 Ų
CDK 2.12 · 2026-08-19
Molecular weight
394.464 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.127
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.

  • Ames Categorization

    Dataset #6 · 357-57-3

  • Mitochondrial Fusion

    Dataset #19 · 14719301