Molecule card · MolClass #24165

HMDB01961

HMDB01961: 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: HMDB01961Metabolite Likeness · compound_name
MolClass ID: 24165
InChIKey: AISVAXNALHBFPC-IOSLPCCCSA-N
Canonical SMILES: Cn2c[n+](c1N=C(N)N(C)C(=O)c12)C3OC(CO)C(O)C3([O-])
Standard InChI: InChI=1S/C12H17N5O5/c1-15-4-17(11-8(20)7(19)5(3-18)22-11)9-6(15)10(21)16(2)12(13)14-9/h4-5,7-8,11,18-19H,3H2,1-2H3,(H2,13,14)/t5-,7-,8-,11-/m1/s1
Stored Murcko scaffold: n1cnc2c(c1)[nH]c[n+]2C3OCCC3

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 311.294 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.764; 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.

Metabolite Likeness
Dataset #15 · HMDB01961