Molecule card · MolClass #5689

5385-75-1

5385-75-1: 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: 5689
InChIKey: JHOWUOKQHJHGMU-UHFFFAOYSA-N
Canonical SMILES: c1ccc3c(c1)cc4c2ccccc2c5c6ccccc6(cc3c45)
Standard InChI: InChI=1S/C24H14/c1-3-9-17-15(7-1)13-22-19-11-5-6-12-20(19)23-18-10-4-2-8-16(18)14-21(17)24(22)23/h1-14H
Stored Murcko scaffold: c1ccc2c(c1)cc3-c4ccccc4-c5c6ccccc6cc2c35

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.

15299-08-8#4430
74339-99-4#7009

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: 302.369 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.678; 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 · 5385-75-1