Molecule card · MolClass #12347

3652483

3652483: 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: 12347
InChIKey: UAPSGECDKMUEOE-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)n2cc(nn2)C(=O)NO
Standard InChI: InChI=1S/C10H10N4O3/c1-17-8-4-2-3-7(5-8)14-6-9(11-13-14)10(15)12-16/h2-6,16H,1H3,(H,12,15)
Stored Murcko scaffold: n1nn(cc1)-c2ccccc2

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.

1940656#15458
3123907#16539
1953717#17201
14744853#27181
26728608#28773
24820455#29009
26727471#31638
24820820#31749
4242507#32268
17410199#32327
26731467#33504
4246099#37301
24809924#37841
22413139#38052
14744500#38324
14719052#38854
24820711#39057
24822156#39271
24818919#39533
4247720#40523

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 234.212 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.42; 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.

BetaCell Transdifferentiation
Dataset #11 · 3652483