Structure of molecule 35326

Molecule card · MolClass #35326

14728669

14728669: 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
14728669Antifungal Pump Inhibitors · compound_name
MolClass ID
35326
InChIKey
LOWXQMFTVLJMAU-UHFFFAOYSA-N
Canonical SMILES
Cc1cccc(c1)C(=O)N2CCC(=O)N(CC2)C(COCc3cccc(c3)C(F)(F)F)Cc4ccccc4
Standard InChI
InChI=1S/C30H31F3N2O3/c1-22-7-5-11-25(17-22)29(37)34-14-13-28(36)35(16-15-34)27(19-23-8-3-2-4-9-23)21-38-20-24-10-6-12-26(18-24)30(31,32)33/h2-12,17-18,27H,13-16,19-21H2,1H3
Stored Murcko scaffold
O(Cc1ccccc1)CC(N2[CH]CCN([CH]c3ccccc3)CC2)Cc4ccccc4

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
49.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
524.575 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.618
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 14728669