Molecule card · MolClass #4959

146177-64-2

146177-64-2: 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: 4959
InChIKey: LUTRQEPPRMKWOU-UHFFFAOYSA-N
Canonical SMILES: Cc2cc1c(nc(N)n1(C))c3nc(cnc23)c4ccccc4
Standard InChI: InChI=1S/C17H15N5/c1-10-8-13-15(21-17(18)22(13)2)16-14(10)19-9-12(20-16)11-6-4-3-5-7-11/h3-9H,1-2H3,(H2,18,21)
Stored Murcko scaffold: n1cc(nc2c1ccc3[nH]cnc23)-c4ccccc4

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 289.335 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.491; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 146177-64-2
Ames Categorization
Dataset #6 · 146177-64-2