Molecule card · MolClass #49449

24802670

24802670: 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: 24802670Mitochondrial Fusion · compound_name
MolClass ID: 49449
InChIKey: XFUINEUGCHITSD-UHFFFAOYSA-N
Canonical SMILES: NCC13(CC2CC(C1)CC(C2)(C3)c4ccc(cc4)Cl)
Standard InChI: InChI=1S/C17H22ClN/c18-15-3-1-14(2-4-15)17-8-12-5-13(9-17)7-16(6-12,10-17)11-19/h1-4,12-13H,5-11,19H2
Stored Murcko scaffold: c1ccc(cc1)C23CC4CC(CC(C4)C2)C3

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.

1244471#13035
1537846#13040
47202232#34472
24827494#49025
24780962#49808
22415508#49846
22403230#50219

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 26.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 275.817 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.024; 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 · 24802670