Molecule card · MolClass #9560

5702541

5702541: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 5702541P.falciparum Sensitivity · compound_name
MolClass ID: 9560
InChIKey: ZKZXNDJNWUTGDK-NSCUHMNNSA-N
Canonical SMILES: O=S(=O)(NCCNCC=Cc1ccc(cc1)Br)c3cccc2cnccc23
Standard InChI: InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+
Stored Murcko scaffold: n1ccc2c(SNCCNCC=Cc3ccccc3)cccc2c1

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.362 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.609; 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.

P.falciparum Sensitivity
Dataset #8 · 5702541
BetaCell Transdifferentiation
Dataset #11 · 607