Structure of molecule 25764

Molecule card · MolClass #25764

14741186

14741186: 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
14741186Antifungal Pump Inhibitors · compound_name
MolClass ID
25764
InChIKey
VZOBEMZKLQZTSU-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)C3=[N+]([O-])C2(CCCCC2(=O))N(O)C3(C)(C)
Standard InChI
InChI=1S/C17H22N2O3/c1-12-7-9-13(10-8-12)15-16(2,3)19(22)17(18(15)21)11-5-4-6-14(17)20/h7-10,22H,4-6,11H2,1-3H3
Stored Murcko scaffold
c1ccc(cc1)C2=[NH+]C3([CH]CCCC3)NC2

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
66.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
302.369 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.273
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 · 14741186