Molecule card · MolClass #47876

24804637

24804637: 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: 24804637Mitochondrial Fusion · compound_name
MolClass ID: 47876
InChIKey: HPHDKXHUWUKZDT-UHFFFAOYSA-N
Canonical SMILES: CN3C(=O)c1ccccc1N(C)C3(c2ccccc2Cl)
Standard InChI: InChI=1S/C16H15ClN2O/c1-18-14-10-6-4-8-12(14)16(20)19(2)15(18)11-7-3-5-9-13(11)17/h3-10,15H,1-2H3
Stored Murcko scaffold: [N]1[CH]c2ccccc2NC1c3ccccc3

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.

1404862#17680
4249489#30167
17511211#32744
17511219#39694
17510204#40441
4250288#44534
24783008#45044
24813074#46870
17510203#46958
24822865#48779

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 23.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 286.757 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.26; 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 · 24804637