Molecule card · MolClass #2720

521-31-3

521-31-3: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 2720
InChIKey: HWYHZTIRURJOHG-UHFFFAOYSA-N
Canonical SMILES: Nc1cccc2c(O)nnc(O)c12
Standard InChI: InChI=1S/C8H7N3O2/c9-5-3-1-2-4-6(5)8(13)11-10-7(4)12/h1-3H,9H2,(H,10,12)(H,11,13)
Stored Murcko scaffold: n1ncc2ccccc2c1

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.

LOPAC 00942#535
Todralazine hydrochloride#1755
484-23-1#2480
253-52-1#2593
24953-56-8#3695
119-39-1#3773
5784-45-2#6838
78859-43-5#7380
4752-10-7#8772
2068115#16650
14722539#26118
24822129#26144
862751#26145
3713749#26290
857159#27319
24829532#28847
24795572#29808
3713615#38820
4242829#39563
4258683#40919

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 177.16 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.033; 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.

Toxicity Benchmark
Dataset #5 · 521-31-3
Ames Categorization
Dataset #6 · 521-31-3