Structure of molecule 34075

Molecule card · MolClass #34075

24811021

24811021: 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
24811021Antifungal Pump Inhibitors · compound_name
24811021Mitochondrial Fusion · compound_name
MolClass ID
34075
InChIKey
ONSVDTZWFKUWJX-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)C3=C(C)NC(=O)CC3(c1cc2OCOc2(cc1[N+](=O)[O-]))
Standard InChI
InChI=1S/C16H16N2O7/c1-3-23-16(20)15-8(2)17-14(19)5-10(15)9-4-12-13(25-7-24-12)6-11(9)18(21)22/h4,6,10H,3,5,7H2,1-2H3,(H,17,19)
Stored Murcko scaffold
O1c2ccc(cc2OC1)C3C=CN[CH]C3

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
4
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
117 Ų
CDK 2.12 · 2026-08-19
Molecular weight
348.308 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.446
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 · 24811021

  • Mitochondrial Fusion

    Dataset #19 · 24811021