Structure of molecule 29876

Molecule card · MolClass #29876

856579

856579: 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
856579Antifungal Pump Inhibitors · compound_name
MolClass ID
29876
InChIKey
UGNOYDFYSRTGAX-QBFSEMIESA-N
Canonical SMILES
CC(=O)OC13(CC2CC(C1)C(=NO)C(C2)C3)
Standard InChI
InChI=1S/C12H17NO3/c1-7(14)16-12-4-8-2-9(5-12)11(13-15)10(3-8)6-12/h8-10,15H,2-6H2,1H3/b13-11-
Stored Murcko scaffold
[CH]1C2CC3CC1CC(C2)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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
58.89 Ų
CDK 2.12 · 2026-08-19
Molecular weight
223.269 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.282
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 · 856579