Molecule card · MolClass #8920

50-07-7

50-07-7: 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: 8920
InChIKey: NWIBSHFKIJFRCO-OQUKCIDTSA-N
Canonical SMILES: COC34(C(COC(N)=O)C=1C(=O)C(N)=C(C)C(=O)C=1N4(CC2NC23))
Standard InChI: InChI=1S/C15H18N4O5/c1-5-9(16)12(21)8-6(4-24-14(17)22)15(23-2)13-7(18-13)3-19(15)10(8)11(5)20/h6-7,13,18H,3-4,16H2,1-2H3,(H2,17,22)/t6-,7-,13-,15+/m0/s1
Stored Murcko scaffold: c1ccc2c(c1)N3CC4NC4C3C2

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.

103176321#25428
26732551#25608
26732566#25637
COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12#155718

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 334.328 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.386; 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 · 50-07-7