Molecule card · MolClass #34640

24811869

24811869: 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: 24811869Antifungal Pump Inhibitors · compound_name
MolClass ID: 34640
InChIKey: LXCPZQCZVUJFAB-UHFFFAOYSA-N
Canonical SMILES: CCC(C(=O)NCCOC)SC3=Nc1cc(OC)c(cc1C(=O)N3(CCc2ccc(OC)c(c2)OC))OC
Standard InChI: InChI=1S/C27H35N3O7S/c1-7-24(25(31)28-11-13-33-2)38-27-29-19-16-23(37-6)22(36-5)15-18(19)26(32)30(27)12-10-17-8-9-20(34-3)21(14-17)35-4/h8-9,14-16,24H,7,10-13H2,1-6H3,(H,28,31)
Stored Murcko scaffold: N1=CN([CH]c2ccccc12)CCc3ccccc3

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.

No other molecules currently have this stored scaffold.

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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 545.65 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.219; 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 · 24811869