Molecule card · MolClass #40812

17387364

17387364: 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: 17387364Mitochondrial Fusion · compound_name
MolClass ID: 40812
InChIKey: YJBLVHHRKUGQSR-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C=2CC(O)(c1ccc(cc1)Cl)N(N=2)C(=O)c3ccc(C)cc3
Standard InChI: InChI=1S/C20H19ClN2O4/c1-3-27-19(25)17-12-20(26,15-8-10-16(21)11-9-15)23(22-17)18(24)14-6-4-13(2)5-7-14/h4-11,26H,3,12H2,1-2H3
Stored Murcko scaffold: N1=CCC(c2ccccc2)N1[CH]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.

1939472#17932
1576345#18421
47204716#27617
47203206#30069
49644824#33220
17412335#40645
22412413#41614
24790295#44213
17509157#45404
17508877#47022
17508388#47074
24803088#47136
CCC1CC(O)(N(N=1)C(=O)c1ccc(Cl)cc1)c1cccc(OC)c1#153332

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.83 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.524; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17387364