Molecule card · MolClass #6372

146177-62-0

146177-62-0: 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: 6372
InChIKey: JVQARNVOLWRXJG-UHFFFAOYSA-N
Canonical SMILES: Cc2nc3c(C)c(C)c1c(nc(N)n1(C))c3(nc2(C))
Standard InChI: InChI=1S/C14H17N5/c1-6-7(2)13-12(18-14(15)19(13)5)11-10(6)16-8(3)9(4)17-11/h1-5H3,(H2,15,18)
Stored Murcko scaffold: n1ccnc2c1ccc3[nH]cnc23

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.

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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: 255.319 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.318; 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 · 146177-62-0
Ames Categorization
Dataset #6 · 146177-62-0