Molecule card · MolClass #24324

HMDB12261

HMDB12261: 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: HMDB12261Metabolite Likeness · compound_name
MolClass ID: 24324
InChIKey: QNGJROMMAHOOFQ-UHFFFAOYSA-J
Canonical SMILES: NC=1NC(=O)C=2NC3C(NC=2(N=1))OC(COP(=O)([O-])[O-])C4=C3S[Mo](=O)(=S)S4
Standard InChI: InChI=1S/C10H14N5O6PS2.Mo.O.S/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;;/q;+2;;/p-4
Stored Murcko scaffold: N1=CN[CH]C=2NC3C=4S[Mo]SC4COC3NC12

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 282.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 535.319 g/mol; CDK 2.12 · 2026-08-19
XLogP: -3.203; 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 · HMDB12261