Structure of molecule 34286

Molecule card · MolClass #34286

49726103

49726103: 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
49726103Antifungal Pump Inhibitors · compound_name
MolClass ID
34286
InChIKey
MZZNCOLNIVDADN-UHFFFAOYSA-N
Canonical SMILES
Oc3nc(nc2c3(nnn2(Cc1cccc(F)c1)))C4CCN(CC4)S(=O)(=O)c5ccc6OCCOc6(c5)
Standard InChI
InChI=1S/C24H23FN6O5S/c25-17-3-1-2-15(12-17)14-31-23-21(28-29-31)24(32)27-22(26-23)16-6-8-30(9-7-16)37(33,34)18-4-5-19-20(13-18)36-11-10-35-19/h1-5,12-13,16H,6-11,14H2,(H,26,27,32)
Stored Murcko scaffold
n1nn(c2nc(ncc12)C3CCN(Sc4ccc5OCCOc5c4)CC3)Cc6ccccc6

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
5
CDK 2.12 · 2026-08-19
Topological polar surface area
140.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
526.542 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.405
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 · 49726103