Molecule card · MolClass #4063

80440-44-4

80440-44-4: 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

MolClass ID: 4063
InChIKey: TZWFTLUWVSVWJE-UHFFFAOYSA-N
Canonical SMILES: O=C2c5cccc4cccc(c3ccc1ccccc1c23)c45
Standard InChI: InChI=1S/C21H12O/c22-21-18-10-4-7-14-6-3-9-16(19(14)18)17-12-11-13-5-1-2-8-15(13)20(17)21/h1-12H
Stored Murcko scaffold: c1ccc2c(c1)ccc3c4cccc5cccc(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.

No other molecules currently have this stored scaffold.

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: 17.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 280.32 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 80440-44-4