Structure of molecule 16745

Molecule card · MolClass #16745

1604713

1604713: 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
16745
InChIKey
MFZAWUMVZMJRIH-UHFFFAOYSA-N
Canonical SMILES
Nc2nc3NC(=CC(c1ccc(cc1)Br)n3(n2))c4ccccc4
Standard InChI
InChI=1S/C17H14BrN5/c18-13-8-6-12(7-9-13)15-10-14(11-4-2-1-3-5-11)20-17-21-16(19)22-23(15)17/h1-10,15H,(H3,19,20,21,22)
Stored Murcko scaffold
n1cnn2c1NC(=CC2c3ccccc3)c4ccccc4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
68.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
368.231 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.762
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 · 1604713