Molecule card · MolClass #8649

87633-43-0

87633-43-0: 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: 8649
InChIKey: RDFYKYSMKHNJGY-SJKOYZFVSA-N
Canonical SMILES: COCC2C=C1c4cccc3c4(c(CC1N(C)C2)cn3(C))
Standard InChI: InChI=1S/C18H22N2O/c1-19-9-12(11-21-3)7-15-14-5-4-6-16-18(14)13(8-17(15)19)10-20(16)2/h4-7,10,12,17H,8-9,11H2,1-3H3/t12-,17-/m1/s1
Stored Murcko scaffold: c1cc2[nH]cc3c2c(c1)C4=CCCNC4C3

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.

LOPAC 00289#683
LOPAC 01021#713
LOPAC 01038#726
LOPAC 00550#791
Lysergol#1471
Lisuride (S)(-)#1553
Methylergometrine maleate#1655
87633-43-0#5733
24867517#9675
24867510#9755
24824134#35593
855989#36114
CCC(CO)NC(=O)C1CN(C)C2Cc3cn(C)c4cccc(C2=C1)c34.OC(=O)C=CC(O)=O#153844

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 17.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 282.381 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.463; 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 · 87633-43-0