Molecule card · MolClass #46622

22415004

22415004: 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: 22415004Mitochondrial Fusion · compound_name
MolClass ID: 46622
InChIKey: BWCJSOMIJBERBQ-UHFFFAOYSA-N
Canonical SMILES: CCS(=O)(=O)NCc4nnc3CN=C(c1ccccc1)c2cc(ccc2n34)Cl
Standard InChI: InChI=1S/C19H18ClN5O2S/c1-2-28(26,27)22-12-18-24-23-17-11-21-19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)25(17)18/h3-10,22H,2,11-12H2,1H3
Stored Murcko scaffold: n1nc2n(c1)-c3ccccc3C(=NC2)c4ccccc4

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.

29975-16-4#6892
28911-01-5#7210
Alprazolam#9342
14727391#25983
14727384#48695
AZM1071#93049
AZM1087#93065

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.898 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.738; 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 · 22415004