Molecule card · MolClass #17026

1735517

1735517: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 17026
InChIKey: IWUMSIWXCHHAQK-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)CN4CCn3c5ccc(cc5(c2CCCC4(c23)))Br
Standard InChI: InChI=1S/C21H21BrN2/c22-16-9-10-19-18(13-16)17-7-4-8-20-21(17)24(19)12-11-23(20)14-15-5-2-1-3-6-15/h1-3,5-6,9-10,13,20H,4,7-8,11-12,14H2
Stored Murcko scaffold: c1ccc(cc1)CN2CCn3c4ccccc4c5c3C2CCC5

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: 1; 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: 8.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.309 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.953; 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 · 1735517