Molecule card · MolClass #4816

145569-98-8

145569-98-8: 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: 4816
InChIKey: BQNIBQCGAUMMSM-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C(=CCO)C=C(C)C=C(C)C=CC=C(C)C(=O)C12(OC2(C(O)(CCO)NC1(=O)))
Standard InChI: InChI=1S/C23H29NO8/c1-14(12-15(2)13-17(8-10-25)19(28)31-4)6-5-7-16(3)18(27)23-20(32-23)22(30,9-11-26)24-21(23)29/h5-8,12-13,20,25-26,30H,9-11H2,1-4H3,(H,24,29)
Stored Murcko scaffold: O1C2[CH]NCC12

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.479 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.334; 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 · 145569-98-8