Molecule card · MolClass #24214

HMDB11105

HMDB11105: 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: HMDB11105Metabolite Likeness · compound_name
MolClass ID: 24214
InChIKey: RDZNZFGKEVDNPK-UHFFFAOYSA-N
Canonical SMILES: CC(=O)NC=1C(=O)N(C)C(=O)NC=1(NC=O)
Standard InChI: InChI=1S/C8H10N4O4/c1-4(14)10-5-6(9-3-13)11-8(16)12(2)7(5)15/h3H,1-2H3,(H,9,13)(H,10,14)(H,11,16)
Stored Murcko scaffold: [N]1[CH]C=CN[CH]1

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.

314-40-9#3840
7968741#26184
26727455#31804

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 226.19 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.786; 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 · HMDB11105