Molecule card · MolClass #8908

3868-31-3

3868-31-3: 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: 8908
InChIKey: FPGSEBKFEJEOSA-UMMCILCDSA-N
Canonical SMILES: NC=1NC(=O)c2nc(O)n(c2(N=1))C3OC(CO)C(O)C3(O)
Standard InChI: InChI=1S/C10H13N5O6/c11-9-13-6-3(7(19)14-9)12-10(20)15(6)8-5(18)4(17)2(1-16)21-8/h2,4-5,8,16-18H,1H2,(H,12,20)(H3,11,13,14,19)/t2-,4-,5-,8-/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
4691-65-0#9018
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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 175.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.241 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.844; 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 · 3868-31-3