Molecule card · MolClass #4269

129812-30-2

129812-30-2: 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: 4269
InChIKey: KRMGRLDDZCFISE-UHFFFAOYSA-N
Canonical SMILES: CC24(OOC4(C)(c3ccc1cccnc1c3(O2)))
Standard InChI: InChI=1S/C13H11NO3/c1-12-9-6-5-8-4-3-7-14-10(8)11(9)15-13(12,2)17-16-12/h3-7H,1-2H3
Stored Murcko scaffold: n1cccc2ccc3c(OC4OOC34)c12

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 229.232 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.258; 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.

Toxicity Benchmark
Dataset #5 · 129812-30-2