Molecule card · MolClass #16224

1984272

1984272: 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: 16224
InChIKey: UOWWADZSEJHOTH-UHFFFAOYSA-N
Canonical SMILES: CC1=NOC(=O)C1C(c2cccc(c2)Br)c4c(C)nn(c3ccccc3)c4(O)
Standard InChI: InChI=1S/C21H18BrN3O3/c1-12-17(20(26)25(23-12)16-9-4-3-5-10-16)19(14-7-6-8-15(22)11-14)18-13(2)24-28-21(18)27/h3-11,18-19,26H,1-2H3
Stored Murcko scaffold: N=1O[CH]C(C1)C(c2ccccc2)c3cnn(c3)-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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 440.29 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.496; 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 · 1984272