Molecule card · MolClass #4622

156243-39-9

156243-39-9: 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: 4622
InChIKey: ZSISUTCDDLFJLH-UHFFFAOYSA-N
Canonical SMILES: Cc1cnc2cc3nc(N)n(C)c3(c(C)c2(n1))
Standard InChI: InChI=1S/C12H13N5/c1-6-5-14-8-4-9-11(7(2)10(8)15-6)17(3)12(13)16-9/h4-5H,1-3H3,(H2,13,16)
Stored Murcko scaffold: n1ccnc2cc3[nH]cnc3cc12

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 227.266 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.777; 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 · 156243-39-9
Ames Categorization
Dataset #6 · 156243-39-9