Molecule card · MolClass #34919

22403041

22403041: 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: 22403041Antifungal Pump Inhibitors · compound_name
MolClass ID: 34919
InChIKey: PSCDFTXFXXANJX-QGOAFFKASA-N
Canonical SMILES: CC(N)=C(C#N)C(=O)COC(=O)c2cc(nc1ccccc12)c3cccc(c3)Br
Standard InChI: InChI=1S/C22H16BrN3O3/c1-13(25)18(11-24)21(27)12-29-22(28)17-10-20(14-5-4-6-15(23)9-14)26-19-8-3-2-7-16(17)19/h2-10H,12,25H2,1H3/b18-13+
Stored Murcko scaffold: n1c2ccccc2ccc1-c3ccccc3

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.

107027-12-3#6917
16219029#9401
1721516#12441
3630-0410#24914
K783-3556#24995
49714036#30969
22413217#49936
17407079#51139
OC(=O)c1cc(nc2c(=O)cc(O)c(=O)c12)c1ccccc1#150903
CN(C)c1ccc(cc1)c1ccc2ccccc2n1#151127
CCOC(=O)c1ccc2nc(cc(O)c2c1)c1ccccc1#154783

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 450.285 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.953; 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 · 22403041