Molecule card · MolClass #40784

24782031

24782031: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 24782031Mitochondrial Fusion · compound_name
MolClass ID: 40784
InChIKey: BSYDQFCXERHXKZ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc2c(c1)sc(C)[n+]2(CCCS(=O)(=O)[O-])
Standard InChI: InChI=1S/C12H15NO3S2/c1-9-4-5-11-12(8-9)17-10(2)13(11)6-3-7-18(14,15)16/h4-5,8H,3,6-7H2,1-2H3
Stored Murcko scaffold: s1c[nH+]c2ccccc12

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.

24789415#28279
24811334#28993
17503854#29149
17507722#36207
17407709#36237
24787064#37521
17409224#38915
24807025#41654
24796885#43948
24808501#44665
14723545#48715
[O-]S(=O)(=O)CCC[n+]1c(sc2ccc(OC)cc21)C=C(OCC)SC#150901

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 285.385 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.431; 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 · 24782031