Structure of molecule 6614

Molecule card · MolClass #6614

119-84-6

119-84-6: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
85272552Antifungal Pump Inhibitors · compound_name
MolClass ID
6614
InChIKey
VMUXSMXIQBNMGZ-UHFFFAOYSA-N
Canonical SMILES
O=C1CCc2ccccc2(O1)
Standard InChI
InChI=1S/C9H8O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-4H,5-6H2
Stored Murcko scaffold
O1[CH]CCc2ccccc12

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
26.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
148.159 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.483
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.

  • Toxicity Benchmark

    Dataset #5 · 119-84-6

  • Ames Categorization

    Dataset #6 · 119-84-6

  • Antifungal Pump Inhibitors

    Dataset #18 · 85272552