Molecule card · MolClass #2734

115781-42-5

115781-42-5: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 2734
InChIKey: JIDYKGIHUWINNG-UHFFFAOYSA-N
Canonical SMILES: Cc3cnc4ccc2c(nc(NC1OC(C(=O)O)C(O)C(O)C1(O))n2(C))c4(n3)
Standard InChI: InChI=1S/C17H19N5O6/c1-6-5-18-7-3-4-8-10(9(7)19-6)20-17(22(8)2)21-15-13(25)11(23)12(24)14(28-15)16(26)27/h3-5,11-15,23-25H,1-2H3,(H,20,21)(H,26,27)
Stored Murcko scaffold: n1ccnc2c1ccc3[nH]c(nc23)NC4OCCCC4

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 162.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 389.363 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.027; 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 · 115781-42-5