Molecule card · MolClass #32454

87334300

87334300: 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: 87334300Antifungal Pump Inhibitors · compound_name
MolClass ID: 32454
InChIKey: HQKWISRPADHZJY-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C2=C(C)c3ccccc3(OC2(C(=O)OCC)(c1ccccc1))
Standard InChI: InChI=1S/C22H22O5/c1-4-25-20(23)19-15(3)17-13-9-10-14-18(17)27-22(19,21(24)26-5-2)16-11-7-6-8-12-16/h6-14H,4-5H2,1-3H3
Stored Murcko scaffold: O1c2ccccc2C=CC1c3ccccc3

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.

S 14119#53793
S 10606#81270
S 11422#81274
S 14115#81299
S 14161#81301
CCOC1=C(C)C(Oc2ccccc21)c1ccccc1#152372
Oc1cc(O)c2C=C(O)C(O)(Oc2c1)c1ccc(O)c(O)c1#156281

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.408 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.561; 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 · 87334300