Structure of molecule 29991

Molecule card · MolClass #29991

7975961

7975961: 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
7975961Antifungal Pump Inhibitors · compound_name
MolClass ID
29991
InChIKey
URHHBWFZCVUJFS-UHFFFAOYSA-N
Canonical SMILES
Cc1cc(ccc1(F))c2c(C)[n+]([O-])c(C)c(C)[n+]2([O-])
Standard InChI
InChI=1S/C14H15FN2O2/c1-8-7-12(5-6-13(8)15)14-11(4)16(18)9(2)10(3)17(14)19/h5-7H,1-4H3
Stored Murcko scaffold
c1ccc(cc1)-c2c[nH+]cc[nH+]2

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
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
53.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
262.28 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.009
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 · 7975961