Molecule card · MolClass #4624

146177-60-8

146177-60-8: 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: 4624
InChIKey: BVELQIUUCUVWDT-UHFFFAOYSA-N
Canonical SMILES: Cc2cnc3c(C)c(C)c1c(nc(N)n1(C))c3(n2)
Standard InChI: InChI=1S/C13H15N5/c1-6-5-15-9-7(2)8(3)12-11(10(9)16-6)17-13(14)18(12)4/h5H,1-4H3,(H2,14,17)
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: 241.292 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.003; 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 · 146177-60-8
Ames Categorization
Dataset #6 · 146177-60-8