Molecule card · MolClass #52548

17415415

17415415: 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: 17415415Mitochondrial Fusion · compound_name
MolClass ID: 52548
InChIKey: VCGXWLPGCSGFOR-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)C(CCNC(Nc2cccc(c2)Cl)=S)c3ccccc3
Standard InChI: InChI=1S/C22H21ClN2S/c23-19-12-7-13-20(16-19)25-22(26)24-15-14-21(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,16,21H,14-15H2,(H2,24,25,26)
Stored Murcko scaffold: c1ccc(cc1)N[CH]NCCC(c2ccccc2)c3ccccc3

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.

22403755#50191
17433289#50774
17413349#50951
17412229#51016
17412511#51044
17411856#51046
17411860#51048
17412296#52544
17413362#52546

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.935 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.029; 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 · 17415415