Molecule card · MolClass #13042

1917620

1917620: 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: 13042
InChIKey: ZBSMHFCFSMTDBI-UHFFFAOYSA-N
Canonical SMILES: CCCCCOC(=O)C3=C(C)NC=1CC(C)(C)CC(=O)C=1C3(c2cccc(c2)I)
Standard InChI: InChI=1S/C24H30INO3/c1-5-6-7-11-29-23(28)20-15(2)26-18-13-24(3,4)14-19(27)22(18)21(20)16-9-8-10-17(25)12-16/h8-10,12,21,26H,5-7,11,13-14H2,1-4H3
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.

1917621#13043
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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 507.405 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.725; 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 · 1917620