Molecule card · MolClass #13543

1343336

1343336: 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: 13543
InChIKey: FNQGFZSAVIVQAS-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C2NC(CC(CN(C)C)C2(O))CN(C)C
Standard InChI: InChI=1S/C18H25N3O2/c1-20(2)11-14-10-15(12-21(3)4)19-17(18(14)22)13-6-8-16(23-5)9-7-13/h6-10,22H,11-12H2,1-5H3
Stored Murcko scaffold: n1ccccc1-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.

LOPAC 00548#715
5-allyl-2-(4-nitrophenyl)pyridine#2080
653669#10994
1522012#12517
1464645#12522
1548255#12525
1322670#12527
1919228#12613
1915740#12802
1916148#12861
1917890#13089
1271756#13454
1117903#13560
1655784#17385
24817024#29482
24817615#30470
4240563#31816
14722505#33461
17402309#33738
17409756#39577

View all molecules with this scaffold →

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 48.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 315.411 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.793; 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 · 1343336