Molecule card · MolClass #34805

22414337

22414337: 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: 22414337Antifungal Pump Inhibitors · compound_name
MolClass ID: 34805
InChIKey: JWDIUBBLFKOLST-UHFFFAOYSA-N
Canonical SMILES: COc2cc(CNc1ccc(cc1)C(=O)O)cc(c2(OCC(=O)NC(C)(C)C))Br
Standard InChI: InChI=1S/C21H25BrN2O5/c1-21(2,3)24-18(25)12-29-19-16(22)9-13(10-17(19)28-4)11-23-15-7-5-14(6-8-15)20(26)27/h5-10,23H,11-12H2,1-4H3,(H,24,25)(H,26,27)
Stored Murcko scaffold: c1ccc(cc1)NCc2ccccc2

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.

(3-chloro-4-fluorophenyl)(4-methoxybenzyl)amine#2094
2045-52-5#2987
92-59-1#5415
833988#10662
833981#10663
766823#10709
1914316#12578
1914321#12579
1914360#12584
1698#20172
1778#20252
ZINC20430546#23589
26660820#33857
7974262#35365
24821890#49156
22403684#50186
22403589#50187
17505464#50689
17415096#50867
17415143#50868

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 465.338 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.825; 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 · 22414337