Molecule card · MolClass #16695

1950218

1950218: 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: 16695
InChIKey: YKFFICZXFLFEAT-UHFFFAOYSA-N
Canonical SMILES: CC(C)=NN=C2N=C(O)C(CC(=O)Nc1ccccc1Br)S2
Standard InChI: InChI=1S/C14H15BrN4O2S/c1-8(2)18-19-14-17-13(21)11(22-14)7-12(20)16-10-6-4-3-5-9(10)15/h3-6,11H,7H2,1-2H3,(H,16,20)(H,17,19,21)
Stored Murcko scaffold: N=1[CH]SC(C1)C[CH]Nc2ccccc2

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: 6; 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: 111.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 383.265 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.808; 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 · 1950218