Molecule card · MolClass #16116

1937555

1937555: 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: 16116
InChIKey: DJTOSYKIHMJQIK-UHFFFAOYSA-N
Canonical SMILES: CN1CN=C4N(C1)C(=O)C2(COC(OC2)c3cccc(c3)Br)S4
Standard InChI: InChI=1S/C15H16BrN3O3S/c1-18-8-17-14-19(9-18)13(20)15(23-14)6-21-12(22-7-15)10-3-2-4-11(16)5-10/h2-5,12H,6-9H2,1H3
Stored Murcko scaffold: N1=C2SC3([CH]N2CNC1)COC(OC3)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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 398.276 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.123; 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 · 1937555