Molecule card · MolClass #5099

193-54-4

193-54-4: 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: 5099
InChIKey: GILUNAKNHXUOQI-UHFFFAOYSA-N
Canonical SMILES: c1ccc2c(c1)c3ccc4C=Cc5ccc2c3c45
Standard InChI: InChI=1S/C18H10/c1-2-4-14-13(3-1)15-9-7-11-5-6-12-8-10-16(14)18(15)17(11)12/h1-10H
Stored Murcko scaffold: c1ccc-2c(c1)-c3ccc4C=Cc5ccc2c3c45

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: 0; 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: 0 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 226.273 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.758; 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 · 193-54-4