Molecule card · MolClass #31507

49645695

49645695: 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: 49645695Antifungal Pump Inhibitors · compound_name
MolClass ID: 31507
InChIKey: XEEBADQXIMNBQG-UHFFFAOYSA-N
Canonical SMILES: COc1ccc2c(c1)C(C)(CCN)C(=O)N2(C)
Standard InChI: InChI=1S/C13H18N2O2/c1-13(6-7-14)10-8-9(17-3)4-5-11(10)15(2)12(13)16/h4-5,8H,6-7,14H2,1-3H3
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.

4252345#27730
847602#30013
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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 234.295 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.923; 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 · 49645695