Molecule card · MolClass #15017

1359490

1359490: 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: 15017
InChIKey: YSYZPUGFDPVCEJ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2nc1ccc(cn1c2Br)I
Standard InChI: InChI=1S/C10H8BrIN2O2/c1-2-16-10(15)8-9(11)14-5-6(12)3-4-7(14)13-8/h3-5H,2H2,1H3
Stored Murcko scaffold: n1ccn2ccccc12

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.

1-47#9088
2062206#14701
3035397#14859
3024363#14917
2062022#14964
1050798#15025
17403114#26650
24824409#26704
24801330#27375
24831538#27881
24818052#29124
14744507#29258
17411412#29680
24836942#33310
17403117#35991
17402930#36060
24832152#36873
22406245#37166
24832584#37209
14737866#37444

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.991 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.729; 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 · 1359490