Molecule card · MolClass #43125

17515594

17515594: 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: 17515594Mitochondrial Fusion · compound_name
MolClass ID: 43125
InChIKey: QZUKQFPYPKDEJO-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)c3nnn4c2ccccc2c(nc34)N5CCCCC5
Standard InChI: InChI=1S/C21H21N5O2S/c1-15-9-11-16(12-10-15)29(27,28)21-20-22-19(25-13-5-2-6-14-25)17-7-3-4-8-18(17)26(20)24-23-21/h3-4,7-12H,2,5-6,13-14H2,1H3
Stored Murcko scaffold: n1nn2c(nc(c3ccccc32)N4CCCCC4)c1Sc5ccccc5

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.

49736088#34003
17515865#44873

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 88.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 407.491 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.961; 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 · 17515594