Molecule card · MolClass #13385

1165417

1165417: 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: 13385
InChIKey: JBQXDBHYAJRXFU-UHFFFAOYSA-N
Canonical SMILES: CC(C)COc1ccc2c(c1)c4CCCC3NCCn2c34
Standard InChI: InChI=1S/C18H24N2O/c1-12(2)11-21-13-6-7-17-15(10-13)14-4-3-5-16-18(14)20(17)9-8-19-16/h6-7,10,12,16,19H,3-5,8-9,11H2,1-2H3
Stored Murcko scaffold: c1ccc2c(c1)c3c4n2CCNC4CCC3

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.

Pirlindole mesylate#2042
1915205#12694
1674876#13367
1663584#13400
1914925#14873
1295902#14874
1339314#15090
5205-0062#24543
47202429#27334
846970#36491
Cc1ccc2n3CCNC4CCCc(c2c1)c43.CS(O)(=O)=O#155172

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 26.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 284.397 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.55; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1165417