Molecule card · MolClass #48302

22413029

22413029: 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: 22413029Mitochondrial Fusion · compound_name
MolClass ID: 48302
InChIKey: BMELRMVLLCJZEK-UHFFFAOYSA-N
Canonical SMILES: COCCCN1CCN(CC1)C3Cc2ccccc2Sc4ccc(cc34)Cl
Standard InChI: InChI=1S/C22H27ClN2OS/c1-26-14-4-9-24-10-12-25(13-11-24)20-15-17-5-2-3-6-21(17)27-22-8-7-18(23)16-19(20)22/h2-3,5-8,16,20H,4,9-15H2,1H3
Stored Murcko scaffold: S1c2ccccc2CC(c3ccccc13)N4CCNCC4

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.

LOPAC 00521#735
LOPAC 00294#1208
47195893#33847
14728336#39496
CN1CCN(CC1)C1Cc2ccccc2Sc2ccc(Cl)cc12.OC(=O)C=CC(O)=O#153734
CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1.CS(O)(=O)=O#153828
CSc1ccc2Sc3ccccc3CC(N3CCN(C)CC3)c2c1.OC(=O)C=CC(O)=O#155365

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.982 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.35; 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 · 22413029