Molecule card · MolClass #13275

1918933

1918933: 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: 13275
InChIKey: SSUBZVOLPSPUEQ-DEDYPNTBSA-N
Canonical SMILES: CCN(CC)c2ccc(C=Nc1ccc(C)cc1(C))c(O)c2
Standard InChI: InChI=1S/C19H24N2O/c1-5-21(6-2)17-9-8-16(19(22)12-17)13-20-18-10-7-14(3)11-15(18)4/h7-13,22H,5-6H2,1-4H3/b20-13+
Stored Murcko scaffold: N(=Cc1ccccc1)c2ccccc2

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.

29743-15-5#3633
NOCAS_M182#4302
26227-73-6#6483
29743-15-5#7815
24140-30-5#8089
26227-73-6#8470
1913210#11264
1913227#11267
1913208#11268
1913228#11270
1913209#11291
1913206#11299
1913353#11357
1913214#11360
1913147#12442
1913760#12502
1913765#12506
1914814#12628
1917288#12972
1919111#13297

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 35.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 296.407 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.211; 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.

Xenopus Actin Polymerization
Dataset #12 · 1918933