Molecule card · MolClass #50364

17514882

17514882: 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: 17514882Mitochondrial Fusion · compound_name
MolClass ID: 50364
InChIKey: ICDTVEJVZZSAAH-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)C(c3c(C)c(C)sc3(NC(=O)c2ccccc2))N4CCN(C)CC4
Standard InChI: InChI=1S/C27H33N3O2S/c1-5-32-23-13-11-21(12-14-23)25(30-17-15-29(4)16-18-30)24-19(2)20(3)33-27(24)28-26(31)22-9-7-6-8-10-22/h6-14,25H,5,15-18H2,1-4H3,(H,28,31)
Stored Murcko scaffold: s1ccc(c1N[CH]c2ccccc2)C(c3ccccc3)N4CCNCC4

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.

22407677#50034
17514926#50373

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 463.637 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.716; 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 · 17514882