Molecule card · MolClass #27730

4252345

4252345: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 4252345Antifungal Pump Inhibitors · compound_name
4252345Mitochondrial Fusion · compound_name
MolClass ID: 27730
InChIKey: OWWLUEIFOIPLRY-UHFFFAOYSA-N
Canonical SMILES: COC(=O)N(C)CCCC2(C)(C(=O)N(C)c1ccc(O)cc12)
Standard InChI: InChI=1S/C16H22N2O4/c1-16(8-5-9-17(2)15(21)22-4)12-10-11(19)6-7-13(12)18(3)14(16)20/h6-7,10,19H,5,8-9H2,1-4H3
Stored Murcko scaffold: [N]1[CH]Cc2ccccc12

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.

847602#30013
49645695#31507
7968630#33528
24807182#38319
14742986#42042
863893#42124
864131#45862
864005#46024
864060#46102
14739473#48322
4265523#48350

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 306.357 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.549; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Antifungal Pump Inhibitors
Dataset #18 · 4252345
Mitochondrial Fusion
Dataset #19 · 4252345