Molecule card · MolClass #39081

24807960

24807960: 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: 24807960Mitochondrial Fusion · compound_name
MolClass ID: 39081
InChIKey: CTQAOSQOPCSSKT-UHFFFAOYSA-N
Canonical SMILES: CC(=O)OCCCn2c(C)[n+](C)c1cc(c(cc12)Cl)Cl
Standard InChI: InChI=1S/C14H17Cl2N2O2/c1-9-17(3)13-7-11(15)12(16)8-14(13)18(9)5-4-6-20-10(2)19/h7-8H,4-6H2,1-3H3/q+1
Stored Murcko scaffold: c1ccc2[nH+]c[nH]c2c1

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.

14732173#25666
24809507#32334
24809710#36956
24807144#37869
24801527#48033

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 35.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 316.203 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.614; 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 · 24807960