Molecule card · MolClass #27773

49646720

49646720: 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: 49646720Antifungal Pump Inhibitors · compound_name
MolClass ID: 27773
InChIKey: HNICWSFEJZGZDD-UHFFFAOYSA-N
Canonical SMILES: COc3ccc(Cc1nnc(c2ccccc12)Cl)cc3(OC)
Standard InChI: InChI=1S/C17H15ClN2O2/c1-21-15-8-7-11(10-16(15)22-2)9-14-12-5-3-4-6-13(12)17(18)20-19-14/h3-8,10H,9H2,1-2H3
Stored Murcko scaffold: n1nc(c2ccccc2c1)Cc3ccccc3

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.

1715440#13618
4246498#43820
14730586#44631
14727936#45926
7974962#51979

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.767 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.323; 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 · 49646720