Molecule card · MolClass #17199

2068302

2068302: 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: 17199
InChIKey: NHUVVDAZBQGXOC-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CN2c1ccc(cc1SC2(=NC(C)=O))Br
Standard InChI: InChI=1S/C12H11BrN2O3S/c1-7(16)14-12-15(6-11(17)18-2)9-4-3-8(13)5-10(9)19-12/h3-5H,6H2,1-2H3
Stored Murcko scaffold: S1[CH]Nc2ccccc12

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.

14448-67-0#4722
14448-67-0#8977
1893668#9597
1116313#12708
1921385#16640
1639457#18207
3020939#18462
7970675#29280
24820606#29738
4247596#33062
7969588#33759
7969670#38327
24782694#39101
24782693#40526
24829116#41736
7969523#44232
7970009#45748
7970504#46015
7971013#46295
14735346#46477

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.197 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.454; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 2068302