Molecule card · MolClass #9012

362-74-3

362-74-3: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 103579319Liver Toxcicity · compound_name
MolClass ID: 9012
InChIKey: CJGYSWNGNKCJSB-YVLZZHOMSA-N
Canonical SMILES: CCCC(=O)Nc4ncnc1c4(ncn1C3OC2COP(O)(=O)OC2C3(OC(=O)CCC))
Standard InChI: InChI=1S/C18H24N5O8P/c1-3-5-11(24)22-16-13-17(20-8-19-16)23(9-21-13)18-15(30-12(25)6-4-2)14-10(29-18)7-28-32(26,27)31-14/h8-10,14-15,18H,3-7H2,1-2H3,(H,26,27)(H,19,20,22,24)/t10-,14-,15-,18-/m1/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
24867477#9365
6076#9701
3103965#11956
247#14661
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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 173.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 469.386 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.031; 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 · 362-74-3
Liver Toxcicity
Dataset #17 · 103579319