Molecule card · MolClass #1563

Adenosine 5'-monophosphate monohydrate

Adenosine 5'-monophosphate monohydrate: 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: Adenosine 5'-monophosphate monohydrateFlucanozole Synergizer · compound_name
MolClass ID: 1563
InChIKey: UDMBCSSLTHHNCD-KQYNXXCUSA-N
Canonical SMILES: Nc3ncnc1c3(ncn1C2OC(COP(=O)(O)O)C(O)C2(O))
Standard InChI: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Stored Murcko scaffold: n1cnc2c(ncn2C3OCCC3)c1

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 195.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.222 g/mol; CDK 2.12 · 2026-08-19
XLogP: -3.075; 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.

Flucanozole Synergizer
Dataset #3 · Adenosine 5'-monophosphate monohydrate