Molecule card · MolClass #32827

26730557

26730557: 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: 26730557Antifungal Pump Inhibitors · compound_name
MolClass ID: 32827
InChIKey: WQDZBJHCTJUUNW-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c1cnc(cc1C(F)(F)F)Oc2c(cc(N)cc2Cl)Cl
Standard InChI: InChI=1S/C14H9Cl2F3N2O3/c1-23-13(22)7-5-21-11(4-8(7)14(17,18)19)24-12-9(15)2-6(20)3-10(12)16/h2-5H,20H2,1H3
Stored Murcko scaffold: n1ccccc1Oc2ccccc2

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.

1562566#17361
26727029#33060
24826987#33265
26729056#33535
17410545#47614
17402248#51198
RF 05259#57422
NNC(=O)c1cccnc1Oc1ccccc1#154205
Cc1cc(Cl)ccc1Oc1ccc(N)cn1#154284
[O-][N+](=O)c1cccnc1Oc1ccc(Cl)cc1#154313
CCOC(=O)c1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1#154961
Clc1ccc(Oc2ccc(cn2)C#N)cc1#154975
NC(=S)c1ccc(Oc2ccc(Cl)cc2)nc1#154976

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: 74.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.134 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.267; 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 · 26730557