Molecule card · MolClass #13043

1917621

1917621: 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: 13043
InChIKey: BGXNTKHLBHZYLC-UHFFFAOYSA-N
Canonical SMILES: CCCCOC(=O)C3=C(C)NC=1CC(C)(C)CC(=O)C=1C3(c2ccc(c(c2)Cl)Cl)
Standard InChI: InChI=1S/C23H27Cl2NO3/c1-5-6-9-29-22(28)19-13(2)26-17-11-23(3,4)12-18(27)21(17)20(19)14-7-8-15(24)16(25)10-14/h7-8,10,20,26H,5-6,9,11-12H2,1-4H3
Stored Murcko scaffold: c1ccc(cc1)C2C=CNC3=C2[CH]CCC3

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.

1917620#13042
1583800#13143
1194684#13328
1576686#13452
1227178#16983
1986623#18467
24811250#42653
22405090#43639
CCSCCOC(=O)C1C(c2ccc(Br)cc2)C2C(=O)CCCC=2NC=1C#152587

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 55.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.372 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.441; 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 · 1917621