Molecule card · MolClass #17984

1923887

1923887: 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: 17984
InChIKey: WSCUOJIFIIMACE-UHFFFAOYSA-N
Canonical SMILES: CC1CCNC(C1)Nc2nc(cs2)c3ccc(cc3)Br
Standard InChI: InChI=1S/C15H12BrN3S/c1-10-6-7-17-14(8-10)19-15-18-13(9-20-15)11-2-4-12(16)5-3-11/h2-9H,1H3,(H,17,18,19)
Stored Murcko scaffold: n1ccccc1Nc2nc(cs2)-c3ccccc3

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.

3120500#17670
5186-0397#24426
49641832#33063
24808258#49394
24788965#49652
14725981#51848

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.246 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.335; 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.

Auto-fluorescence Prediction
Dataset #13 · 1923887