Structure of molecule 35304

Molecule card · MolClass #35304

14731276

14731276: 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
14731276Antifungal Pump Inhibitors · compound_name
MolClass ID
35304
InChIKey
PTFGFQMJIYZONV-ISLYRVAYSA-N
Canonical SMILES
COC(=O)CCC(c1ccc(cc1)Br)=C2C=C(NC2(=O))c3ccc(cc3)Br
Standard InChI
InChI=1S/C21H17Br2NO3/c1-27-20(25)11-10-17(13-2-6-15(22)7-3-13)18-12-19(24-21(18)26)14-4-8-16(23)9-5-14/h2-9,12H,10-11H2,1H3,(H,24,26)/b18-17+
Stored Murcko scaffold
c1ccc(cc1)C=C2[CH]NC(=C2)c3ccccc3

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
55.4 Ų
CDK 2.12 · 2026-08-19
Molecular weight
491.172 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.166
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 · 14731276