Molecule card · MolClass #16052

1923815

1923815: 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: 16052
InChIKey: RFFQYNGKBRHJIN-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(ccc1Br)OCc2nc(no2)C3CCNCC3
Standard InChI: InChI=1S/C15H12BrN3O2/c1-10-8-12(2-3-13(10)16)20-9-14-18-15(19-21-14)11-4-6-17-7-5-11/h2-8H,9H2,1H3
Stored Murcko scaffold: n1ccc(cc1)-c2noc(n2)COc3ccccc3

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.

1367387#10510
700597#10761

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.179 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.276; 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 · 1923815