Molecule card · MolClass #17103

1227029

1227029: 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: 17103
InChIKey: HNTHWRGWYDLOED-UHFFFAOYSA-N
Canonical SMILES: COc1ccccc1N(CCC#N)C(=O)C2CNCC(C2)Br
Standard InChI: InChI=1S/C16H14BrN3O2/c1-22-15-6-3-2-5-14(15)20(8-4-7-18)16(21)12-9-13(17)11-19-10-12/h2-3,5-6,9-11H,4,8H2,1H3
Stored Murcko scaffold: n1cccc(c1)[CH][N]c2ccccc2

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 360.205 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.408; 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 · 1227029