Molecule card · MolClass #51320

16953128

16953128: 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: 16953128Mitochondrial Fusion · compound_name
MolClass ID: 51320
InChIKey: UIRWUVLSDQEADC-UHFFFAOYSA-N
Canonical SMILES: CCCCNC(=O)C=4C(=N)C(C(=O)Nc1ccc(C)c(c1)S(=O)(=O)N2CCCCC2)SC=4(Nc3ccc(C)cc3(C))
Standard InChI: InChI=1S/C30H39N5O4S2/c1-5-6-14-32-28(36)25-26(31)27(40-30(25)34-23-13-10-19(2)17-21(23)4)29(37)33-22-12-11-20(3)24(18-22)41(38,39)35-15-8-7-9-16-35/h10-13,17-18,27,31,34H,5-9,14-16H2,1-4H3,(H,32,36)(H,33,37)
Stored Murcko scaffold: S(c1cccc(c1)N[CH]C2SC(=C[CH]2)Nc3ccccc3)N4CCCCC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 165.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 597.795 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.571; 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 · 16953128