Molecule card · MolClass #24083

HMDB01410

HMDB01410: 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: HMDB01410Metabolite Likeness · compound_name
MolClass ID: 24083
InChIKey: QBHQZPRDJMYEDG-UHFFFAOYSA-N
Canonical SMILES: CC(=O)C(=O)C2=NC=1C(=O)NC(N)=NC=1N(O)C2(O)
Standard InChI: InChI=1S/C9H9N5O5/c1-2(15)5(16)3-8(18)14(19)6-4(11-3)7(17)13-9(10)12-6/h8,18-19H,1H3,(H3,10,12,13,17)
Stored Murcko scaffold: N1=CN[CH]C=2N=CCNC12

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.

LOPAC 00465#1041
HMDB00038#24117

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 267.199 g/mol; CDK 2.12 · 2026-08-19
XLogP: -2.602; 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 · HMDB01410