Molecule card · MolClass #37738

865128

865128: 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: 865128Mitochondrial Fusion · compound_name
MolClass ID: 37738
InChIKey: HQXWOTGBDHTKKO-HOKASXAUSA-N
Canonical SMILES: N#Cc2c1CCCCc1sc2N5C(=O)C6C(CCC(=O)O)NC4(C(=O)Nc3ccccc34)C6(C5(=O))
Standard InChI: InChI=1S/C25H22N4O5S/c26-11-13-12-5-1-4-8-17(12)35-23(13)29-21(32)19-16(9-10-18(30)31)28-25(20(19)22(29)33)14-6-2-3-7-15(14)27-24(25)34/h2-3,6-7,16,19-20,28H,1,4-5,8-10H2,(H,27,34)(H,30,31)/t16-,19+,20-,25-/m0/s1
Stored Murcko scaffold: s1c(cc2c1CCCC2)N3[CH]C4CNC5([CH]Nc6ccccc65)C4[CH]3

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.

17401601#27786
14742662#36476

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 167.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 490.533 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.303; 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 · 865128