Molecule card · MolClass #49519

24795984

24795984: 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: 24795984Mitochondrial Fusion · compound_name
MolClass ID: 49519
InChIKey: BPGLPAIFJLXHAK-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N2CCN(CC2)c4ccnc3cc(ccc34)Cl
Standard InChI: InChI=1S/C20H20ClN3O2S/c1-15-2-5-17(6-3-15)27(25,26)24-12-10-23(11-13-24)20-8-9-22-19-14-16(21)4-7-18(19)20/h2-9,14H,10-13H2,1H3
Stored Murcko scaffold: n1ccc(c2ccccc12)N3CCN(Sc4ccccc4)CC3

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.

24794547#49580
24792339#49604

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 401.911 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.203; 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 · 24795984