Structure of molecule 28576

Molecule card · MolClass #28576

17386533

17386533: 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
17386533Antifungal Pump Inhibitors · compound_name
17386533Mitochondrial Fusion · compound_name
MolClass ID
28576
InChIKey
ZQAVEBPHFYSNMP-UHFFFAOYSA-N
Canonical SMILES
CC1CC(=CC(=O)O1)Nc2ccccc2
Standard InChI
InChI=1S/C12H13NO2/c1-9-7-11(8-12(14)15-9)13-10-5-3-2-4-6-10/h2-6,8-9,13H,7H2,1H3
Stored Murcko scaffold
O1[CH]C=C(Nc2ccccc2)CC1

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
3
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
38.33 Ų
CDK 2.12 · 2026-08-19
Molecular weight
203.238 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.13
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 · 17386533

  • Mitochondrial Fusion

    Dataset #19 · 17386533