Molecule card · MolClass #33535

26729056

26729056: 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: 26729056Antifungal Pump Inhibitors · compound_name
MolClass ID: 33535
InChIKey: WZRAMZMIQUBNMG-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c2cccnc2(Oc1ccc(F)cc1(F))
Standard InChI: InChI=1S/C11H6F2N2O3/c12-7-3-4-10(8(13)6-7)18-11-9(15(16)17)2-1-5-14-11/h1-6H
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
26730557#32827
26727029#33060
24826987#33265
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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 252.174 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.193; 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 · 26729056