Molecule card · MolClass #1252

guanoxan

guanoxan: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: guanoxanCaco2 Penetration · compound_name
MolClass ID: 1252
InChIKey: HIUVKVDQFXDZHU-ZETCQYMHSA-N
Canonical SMILES: NC(=N)NCC1COc2ccccc2(O1)
Standard InChI: InChI=1S/C10H13N3O2/c11-10(12)13-5-7-6-14-8-3-1-2-4-9(8)15-7/h1-4,7H,5-6H2,(H4,11,12,13)/t7-/m0/s1
Stored Murcko scaffold: O1c2ccccc2OCC1

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 207.23 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.018; 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.

Caco2 Penetration
Dataset #2 · guanoxan