Structure of molecule 30775

Molecule card · MolClass #30775

17386422

17386422: 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
17386422Antifungal Pump Inhibitors · compound_name
17386422Mitochondrial Fusion · compound_name
MolClass ID
30775
InChIKey
PWJJSRDWEVVGNK-UHFFFAOYSA-N
Canonical SMILES
CCCC2CCc3c(O)nc1ccccc1c3(O2)
Standard InChI
InChI=1S/C15H17NO2/c1-2-5-10-8-9-12-14(18-10)11-6-3-4-7-13(11)16-15(12)17/h3-4,6-7,10H,2,5,8-9H2,1H3,(H,16,17)
Stored Murcko scaffold
n1cc2c(OCCC2)c3ccccc13

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
42.35 Ų
CDK 2.12 · 2026-08-19
Molecular weight
243.302 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.953
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 · 17386422

  • Mitochondrial Fusion

    Dataset #19 · 17386422