Structure of molecule 35397

Molecule card · MolClass #35397

4261033

4261033: 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
4261033Antifungal Pump Inhibitors · compound_name
MolClass ID
35397
InChIKey
OATUFXLROJAQTM-UHFFFAOYSA-N
Canonical SMILES
CC(=O)NCCOc1nc(nc(n1)N2CCOCC2)N(C)C
Standard InChI
InChI=1S/C13H22N6O3/c1-10(20)14-4-7-22-13-16-11(18(2)3)15-12(17-13)19-5-8-21-9-6-19/h4-9H2,1-3H3,(H,14,20)
Stored Murcko scaffold
n1cnc(nc1)N2CCOCC2

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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
92.71 Ų
CDK 2.12 · 2026-08-19
Molecular weight
310.353 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.636
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 · 4261033