Molecule card · MolClass #14661

247

247: 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: 14661
InChIKey: DVKQVRZMKBDMDH-GIMIYPNGSA-N
Canonical SMILES: Nc4ncnc1c4(nc(n1C2OC3COP(=O)(O)OC3(C2(O)))Br)
Standard InChI: InChI=1S/C10H11BrN5O6P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14)/t3-,5-,6-,9-/m0/s1
Stored Murcko scaffold: n1cnc2c(ncn2C3OC4COPOC4C3)c1

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.

LOPAC 00694#53
LOPAC 00406#100
LOPAC 00415#143
(-)-Adenosine 3',5'-cyclic monophosphate#1913
362-74-3#4131
362-74-3#9012
24867477#9365
6076#9701
3103965#11956
3001899#14896
46500366#25579
26732563#26226
855653#26299
[O-]P1(=S)OCC2OC(C(O)C2O1)n1cnc2c(N)ncnc12.CC[NH+](CC)CC#153771
[Na+].[O-]P1(=O)OCC2OC(C(O)C2O1)n1c(Br)nc2c(N)ncnc12#153776

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 164.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 408.102 g/mol; CDK 2.12 · 2026-08-19
XLogP: -2.702; 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.

Auto-fluorescence Prediction
Dataset #13 · 247