Molecule card · MolClass #9018

4691-65-0

4691-65-0: 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

MolClass ID: 9018
InChIKey: GRSZFWQUAKGDAV-KQYNXXCUSA-N
Canonical SMILES: O=C3NC=Nc1c3(ncn1C2OC(COP(=O)(O)O)C(O)C2(O))
Standard InChI: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Stored Murcko scaffold: n1cn(c2N=CN[CH]c12)C3OCCC3

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.

88847-89-6#7724
3868-31-3#8908
5550-12-9#9029
HMDB03331#24099
HMDB01044#24222
NC1NC(=O)c2ncn(C3OC(CO)C(O)C3O)c2N=1#152024
O=c1[nH]cnc2c1ncn2C1OC(CO)C(O)C1O#156213
NC1NC(=O)c2ncn(C3CC(O)C(CO)O3)c2N=1#156398

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 185.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 348.206 g/mol; CDK 2.12 · 2026-08-19
XLogP: -3.263; 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.

Ames Categorization
Dataset #6 · 4691-65-0