Molecule card · MolClass #29993

26730243

26730243: 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: 26730243Antifungal Pump Inhibitors · compound_name
MolClass ID: 29993
InChIKey: LPHNYLSMKZBWLS-UHFFFAOYSA-N
Canonical SMILES: COc2nc(C)nc(C)c2(Oc1ccc(cc1Cl)Cl)
Standard InChI: InChI=1S/C13H12Cl2N2O2/c1-7-12(13(18-3)17-8(2)16-7)19-11-5-4-9(14)6-10(11)15/h4-6H,1-3H3
Stored Murcko scaffold: n1cncc(Oc2ccccc2)c1

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.

14741942#32981
4264287#48358
AZM558#92554

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.153 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.459; 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 · 26730243