Molecule card · MolClass #17751

1393961

1393961: 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: 17751
InChIKey: JERXRHLAMRQRHX-UHFFFAOYSA-N
Canonical SMILES: O=C(CN1NCC(C(C1(=O))Br)N2CCCC2)c3ccc(cc3)Cl
Standard InChI: InChI=1S/C16H15BrClN3O2/c17-15-13(20-7-1-2-8-20)9-19-21(16(15)23)10-14(22)11-3-5-12(18)6-4-11/h3-6,9H,1-2,7-8,10H2
Stored Murcko scaffold: N1=CC(=C[CH]N1C[CH]c2ccccc2)N3CCCC3

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: 5; 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: 37.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.666 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.982; 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 · 1393961