Molecule card · MolClass #4380

4430-25-5

4430-25-5: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 4380
InChIKey: QPMIVFWZGPTDPN-UHFFFAOYSA-N
Canonical SMILES: Oc1c(cc(cc1Br)C3(OS(=O)(=O)c2c3(c(c(c(c2Br)Br)Br)Br))(c4cc(c(O)c(c4)Br)Br))Br
Standard InChI: InChI=1S/C19H6Br8O5S/c20-7-1-5(2-8(21)16(7)28)19(6-3-9(22)17(29)10(23)4-6)11-12(24)13(25)14(26)15(27)18(11)33(30,31)32-19/h1-4,28-29H
Stored Murcko scaffold: O1Sc2ccccc2C1(c3ccccc3)c4ccccc4

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.

115-39-9#3479
125-31-5#5240

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 985.543 g/mol; CDK 2.12 · 2026-08-19
XLogP: 9.386; 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 · 4430-25-5
Ames Categorization
Dataset #6 · 4430-25-5