Structure of molecule 29630

Molecule card · MolClass #29630

4262969

4262969: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
4262969Antifungal Pump Inhibitors · compound_name
4262969Mitochondrial Fusion · compound_name
MolClass ID
29630
InChIKey
VORXIVUCGWLOIX-UHFFFAOYSA-N
Canonical SMILES
CC(C)(C)C(=O)OCC1OC(C(O)C1(O))n2cnc(n2)C(N)=O
Standard InChI
InChI=1S/C13H20N4O6/c1-13(2,3)12(21)22-4-6-7(18)8(19)11(23-6)17-5-15-10(16-17)9(14)20/h5-8,11,18-19H,4H2,1-3H3,(H2,14,20)
Stored Murcko scaffold
n1cnn(c1)C2OCCC2

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
149.79 Ų
CDK 2.12 · 2026-08-19
Molecular weight
328.322 g/mol
CDK 2.12 · 2026-08-19
XLogP
-1.375
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 · 4262969

  • Mitochondrial Fusion

    Dataset #19 · 4262969