Structure of molecule 26797

Molecule card · MolClass #26797

26665102

26665102: 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
26665102Antifungal Pump Inhibitors · compound_name
MolClass ID
26797
InChIKey
XSBANHHFPNZHDT-UHFFFAOYSA-N
Canonical SMILES
CCCC(=O)N(C)C=2C[N+]([O-])=C(c1ccccc1)c3cc(ccc3(N=2))Cl
Standard InChI
InChI=1S/C20H20ClN3O2/c1-3-7-19(25)23(2)18-13-24(26)20(14-8-5-4-6-9-14)16-12-15(21)10-11-17(16)22-18/h4-6,8-12H,3,7,13H2,1-2H3
Stored Murcko scaffold
N1=CC[NH+]=C(c2ccccc2)c3ccccc13

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
58.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
369.845 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.934
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 26665102