Structure of molecule 34285

Molecule card · MolClass #34285

49726101

49726101: 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
49726101Antifungal Pump Inhibitors · compound_name
MolClass ID
34285
InChIKey
OOXRYXVVBFTAJZ-UHFFFAOYSA-N
Canonical SMILES
Oc3nc(nc2c3(nnn2(Cc1cccc(F)c1)))C4CCN(CC4)S(=O)(=O)c5ccccc5C(F)(F)F
Standard InChI
InChI=1S/C23H20F4N6O3S/c24-16-5-3-4-14(12-16)13-33-21-19(30-31-33)22(34)29-20(28-21)15-8-10-32(11-9-15)37(35,36)18-7-2-1-6-17(18)23(25,26)27/h1-7,12,15H,8-11,13H2,(H,28,29,34)
Stored Murcko scaffold
n1nn(c2nc(ncc12)C3CCN(Sc4ccccc4)CC3)Cc5ccccc5

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
8
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
122.48 Ų
CDK 2.12 · 2026-08-19
Molecular weight
536.504 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.978
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 · 49726101