Molecule card · MolClass #9015

40297-54-9

40297-54-9: 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: 9015
InChIKey: VAQMNFPQRLLRMG-LSCFUAHRSA-N
Canonical SMILES: OCC1OC(C(O)C1(O))n3cnc2c(ncnc23)NCc4ccc(cc4)[N+](=O)[O-]
Standard InChI: InChI=1S/C17H18N6O6/c24-6-11-13(25)14(26)17(29-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-1-3-10(4-2-9)23(27)28/h1-4,7-8,11,13-14,17,24-26H,5-6H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
Stored Murcko scaffold: n1cnc2c(ncn2C3OCCC3)c1NCc4ccccc4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 168.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.362 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.648; 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 · 40297-54-9