Molecule card · MolClass #7379

93673-39-3

93673-39-3: 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

MolClass ID: 7379
InChIKey: BKUPCMSCZRGJAI-UHFFFAOYSA-N
Canonical SMILES: Oc5cccc1c5(ccc2c4C=Cc3cccc(cc12)c34)
Standard InChI: InChI=1S/C20H12O/c21-19-6-2-5-14-16(19)10-9-15-17-8-7-12-3-1-4-13(20(12)17)11-18(14)15/h1-11,21H
Stored Murcko scaffold: c1ccc2c(c1)ccc3c4C=Cc5cccc(cc23)c54

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.

202-33-5#4935
107673-63-2#8000

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 20.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 268.309 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.026; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 93673-39-3
Ames Categorization
Dataset #6 · 93673-39-3