Molecule card · MolClass #24015

HMDB01570

HMDB01570: 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: HMDB01570Metabolite Likeness · compound_name
MolClass ID: 24015
InChIKey: QSJFDOVQWZVUQG-KAVNDROISA-N
Canonical SMILES: CC1=CN(C(=O)NC1(=O))C2CC3OP(O)(=O)OCC3(O2)
Standard InChI: InChI=1S/C10H13N2O7P/c1-5-3-12(10(14)11-9(5)13)8-2-6-7(18-8)4-17-20(15,16)19-6/h3,6-8H,2,4H2,1H3,(H,15,16)(H,11,13,14)/t6?,7?,8-/m1/s1
Stored Murcko scaffold: O1POC2CC(OC2C1)N3C=C[CH]N[CH]3

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 304.194 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.975; 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 · HMDB01570