Structure of molecule 29409

Molecule card · MolClass #29409

864538

864538: 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
864538Antifungal Pump Inhibitors · compound_name
864538Mitochondrial Fusion · compound_name
MolClass ID
29409
InChIKey
BHJBAEUGHYCKKB-KGVSQERTSA-N
Canonical SMILES
CC1(C)(OC(=O)C(C=NCC(=O)NCC(=O)O)=C(O)O1)
Standard InChI
InChI=1S/C11H14N2O7/c1-11(2)19-9(17)6(10(18)20-11)3-12-4-7(14)13-5-8(15)16/h3,17H,4-5H2,1-2H3,(H,13,14)(H,15,16)/b12-3+
Stored Murcko scaffold
O1[CH]C=COC1

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
134.52 Ų
CDK 2.12 · 2026-08-19
Molecular weight
286.239 g/mol
CDK 2.12 · 2026-08-19
XLogP
-2.729
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 · 864538

  • Mitochondrial Fusion

    Dataset #19 · 864538