Molecule card · MolClass #34911

22404704

22404704: 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: 22404704Antifungal Pump Inhibitors · compound_name
MolClass ID: 34911
InChIKey: MZUMHRRIBLWEIC-UHFFFAOYSA-N
Canonical SMILES: COc1cc(OC)c(c(c1)OC)c2noc(C(=O)OC(C)(C)C)c2(C(=O)OC(C)(C)C)
Standard InChI: InChI=1S/C22H29NO8/c1-21(2,3)29-19(24)16-17(23-31-18(16)20(25)30-22(4,5)6)15-13(27-8)10-12(26-7)11-14(15)28-9/h10-11H,1-9H3
Stored Murcko scaffold: n1occc1-c2ccccc2

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.

1953726#18027
24817426#32631
26659446#32783
4241238#41982
24817421#43838
14738006#46274
4249733#46300
24821709#47320
17406615#51154
CD 05753#80386
RF 00040#80595
CCN(CC)CCNC(=O)c1c(C)onc1c1c(Cl)cccc1Cl#154394
Cc1onc(c1C(=O)OCC(F)(F)F)c1c(Cl)cccc1Cl#154411

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 435.468 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.75; 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 · 22404704