Molecule card · MolClass #4203

210245-96-8

210245-96-8: 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: 4203
InChIKey: MKQJTYMUKUOVSU-UHFFFAOYSA-N
Canonical SMILES: CN(C)c1ccc(cc1)N=Nc2ccc(cc2)OC3OC(CO)C(O)C(O)C3(O)
Standard InChI: InChI=1S/C20H25N3O6/c1-23(2)14-7-3-12(4-8-14)21-22-13-5-9-15(10-6-13)28-20-19(27)18(26)17(25)16(11-24)29-20/h3-10,16-20,24-27H,11H2,1-2H3
Stored Murcko scaffold: N(=Nc1ccc(OC2OCCCC2)cc1)c3ccccc3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 403.43 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.637; 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 · 210245-96-8