Molecule card · MolClass #40645

17412335

17412335: 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: 17412335Mitochondrial Fusion · compound_name
MolClass ID: 40645
InChIKey: CNQJGOUWPQEPPO-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C=2CC(O)(c1ccccc1)N(N=2)C(=O)c3ccc(cc3)Cl
Standard InChI: InChI=1S/C18H15ClN2O4/c1-25-17(23)15-11-18(24,13-5-3-2-4-6-13)21(20-15)16(22)12-7-9-14(19)10-8-12/h2-10,24H,11H2,1H3
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
17387364#40812
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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 358.776 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.664; 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 · 17412335