Structure of molecule 35323

Molecule card · MolClass #35323

14729711

14729711: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
14729711Antifungal Pump Inhibitors · compound_name
MolClass ID
35323
InChIKey
HMFUTGYCUOZYBV-UHFFFAOYSA-N
Canonical SMILES
O=C(c1ccc(cc1)Cl)N3C2C=CC(C2)C3(C(F)(F)F)C(F)(F)F
Standard InChI
InChI=1S/C15H10ClF6NO/c16-10-4-1-8(2-5-10)12(24)23-11-6-3-9(7-11)13(23,14(17,18)19)15(20,21)22/h1-6,9,11H,7H2
Stored Murcko scaffold
c1ccc(cc1)[CH]N2CC3C=CC2C3

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
20.31 Ų
CDK 2.12 · 2026-08-19
Molecular weight
369.69 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.741
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 · 14729711