Molecule card · MolClass #23902

ZINC32025744

ZINC32025744: 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: ZINC32025744Metabolite Likeness · compound_name
MolClass ID: 23902
InChIKey: VGDCTFCDOXNQQK-BKPPORCPSA-K
Canonical SMILES: NC=2NC(=O)c3ncn(C1C=CC(C1)OCP(=O)([O-])OP(=O)([O-])C(F)C(=O)[O-])c3(N=2)
Standard InChI: InChI=1S/C13H16FN5O9P2/c14-9(12(21)22)30(25,26)28-29(23,24)5-27-7-2-1-6(3-7)19-4-16-8-10(19)17-13(15)18-11(8)20/h1-2,4,6-7,9H,3,5H2,(H,21,22)(H,23,24)(H,25,26)(H3,15,17,18,20)/p-3/t6-,7+,9-/m1/s1
Stored Murcko scaffold: N1=CN[CH]c2ncn(c12)C3C=CCC3

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: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 243.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 464.217 g/mol; CDK 2.12 · 2026-08-19
XLogP: -3.125; 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 · ZINC32025744