Molecule card · MolClass #16168

1186693

1186693: 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: 16168
InChIKey: FJHVTYVSBHXGMA-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)c2cn4CCCCc3c(nn2c34)c5ccc(cc5)Br
Standard InChI: InChI=1S/C21H18BrN3/c22-17-11-9-16(10-12-17)20-18-8-4-5-13-24-14-19(25(23-20)21(18)24)15-6-2-1-3-7-15/h1-3,6-7,9-12,14H,4-5,8,13H2
Stored Murcko scaffold: n1c(-c2ccccc2)c3c4n1c(cn4CCCC3)-c5ccccc5

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 22.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.292 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.746; 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 · 1186693