Molecule card · MolClass #33728

22411717

22411717: 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: 22411717Antifungal Pump Inhibitors · compound_name
22411717Mitochondrial Fusion · compound_name
MolClass ID: 33728
InChIKey: ZYMNBLQXUDVHOB-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C=1CC(O)(N(N=1)C(=O)c2cccc(c2)Cl)C(C)(C)C
Standard InChI: InChI=1S/C16H19ClN2O4/c1-15(2,3)16(22)9-12(14(21)23-4)18-19(16)13(20)10-6-5-7-11(17)8-10/h5-8,22H,9H2,1-4H3
Stored Murcko scaffold: N1=CCCN1[CH]c2ccccc2

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.

17387843#28065
14733397#41146
17401319#44294
17412409#45643
22412768#45816
CCOC(=O)C1CC(O)(N(N=1)C(=O)c1cccc(OC)c1)C(C)(C)C#152420

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 338.787 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.668; 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 · 22411717
Mitochondrial Fusion
Dataset #19 · 22411717