Molecule card · MolClass #9029

5550-12-9

5550-12-9: 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: 9029
InChIKey: RQFCJASXJCIDSX-UUOKFMHZSA-N
Canonical SMILES: NC=1NC(=O)c2ncn(c2(N=1))C3OC(COP(=O)(O)O)C(O)C3(O)
Standard InChI: InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/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
4691-65-0#9018
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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 211.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 363.221 g/mol; CDK 2.12 · 2026-08-19
XLogP: -3.588; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Ames Categorization
Dataset #6 · 5550-12-9