Molecule card · MolClass #16868

1937537

1937537: 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: 16868
InChIKey: CFHYLHCTFIHLKB-FYJGNVAPSA-N
Canonical SMILES: Oc4ccc(cc4(C=NNc1cc(nc(n1)N2CCOCC2)N3CCOCC3))Br
Standard InChI: InChI=1S/C19H23BrN6O3/c20-15-1-2-16(27)14(11-15)13-21-24-17-12-18(25-3-7-28-8-4-25)23-19(22-17)26-5-9-29-10-6-26/h1-2,11-13,27H,3-10H2,(H,22,23,24)/b21-13+
Stored Murcko scaffold: N(=Cc1ccccc1)Nc2nc(nc(c2)N3CCOCC3)N4CCOCC4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 463.329 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.425; 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 · 1937537