Molecule card · MolClass #4664

153954-29-1

153954-29-1: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 4664
InChIKey: LBDRKRYEJXQHBG-UHFFFAOYSA-N
Canonical SMILES: Cc2cnc3cc(CO)c1c(nc(N)n1(C))c3(n2)
Standard InChI: InChI=1S/C12H13N5O/c1-6-4-14-8-3-7(5-18)11-10(9(8)15-6)16-12(13)17(11)2/h3-4,18H,5H2,1-2H3,(H2,13,16)
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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 243.265 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.26; 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 · 153954-29-1
Ames Categorization
Dataset #6 · 153954-29-1