Molecule card · MolClass #8982

18559-59-6

18559-59-6: 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: 8982
InChIKey: RGVPOXRFEPSFGH-AWEZNQCLSA-N
Canonical SMILES: COc3cc(CC2NCCc1cc(O)c(O)cc12)cc(OC)c3(OC)
Standard InChI: InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3/t14-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC2NCCc3ccccc32

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.

Laudanosine (R,S)#1465
18559-59-6#4001
HMDB04087#24131
22405505#41562
22405469#42494
7977227#45486
22405510#47340
22405502#47643
COc1cc2CCN(C)C(Cc3ccc(O)cc3)c2cc1O#156262

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.445; 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 · 18559-59-6