Molecule card · MolClass #4433

192-87-0

192-87-0: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 4433
InChIKey: FMBIUNYFMCJJEE-UHFFFAOYSA-N
Canonical SMILES: c1ccc5c(c1)ccc4ccc3Cc2ccccc2c3c45
Standard InChI: InChI=1S/C21H14/c1-3-7-18-14(5-1)9-10-15-11-12-17-13-16-6-2-4-8-19(16)21(17)20(15)18/h1-12H,13H2
Stored Murcko scaffold: c1ccc2c(c1)ccc3ccc4c(-c5ccccc5C4)c32

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: 266.337 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.438; 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 · 192-87-0