Molecule card · MolClass #14551

3573938

3573938: 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: 14551
InChIKey: VQHQSXPKZHZILV-UHFFFAOYSA-N
Canonical SMILES: c1cncc(c1)c2ncc(o2)c3ccc(cc3)Br
Standard InChI: InChI=1S/C14H9BrN2O/c15-12-5-3-10(4-6-12)13-9-17-14(18-13)11-2-1-7-16-8-11/h1-9H
Stored Murcko scaffold: n1cccc(c1)-c2ncc(o2)-c3ccccc3

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.

3574015#14560
3574019#14561
3574027#14563
3574043#14566

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 38.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 301.138 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.304; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3573938