Molecule card · MolClass #32100

866064

866064: 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: 866064Antifungal Pump Inhibitors · compound_name
MolClass ID: 32100
InChIKey: HSYYDUBAOSZFGG-UHFFFAOYSA-N
Canonical SMILES: CCOc1cc(ccc1(O))C3C=4C(=O)c5cc(c(C)cc5(OC=4(C(=O)N3(Cc2ccco2))))Cl
Standard InChI: InChI=1S/C25H20ClNO6/c1-3-31-20-10-14(6-7-18(20)28)22-21-23(29)16-11-17(26)13(2)9-19(16)33-24(21)25(30)27(22)12-15-5-4-8-32-15/h4-11,22,28H,3,12H2,1-2H3
Stored Murcko scaffold: o1cccc1CN2[CH]C=3Oc4ccccc4[CH]C3C2c5ccccc5

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.

863241#46393
862403#48120

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 89.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 465.883 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.376; 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 · 866064