Molecule card · MolClass #13041

1708125

1708125: 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: 13041
InChIKey: IOUOXCTVEMOIEJ-UHFFFAOYSA-N
Canonical SMILES: CC=3NC=1CC(C)(C)CC(=O)C=1C(c2cccc(c2)I)C=3C(=O)OCc4ccccc4
Standard InChI: InChI=1S/C26H26INO3/c1-16-22(25(30)31-15-17-8-5-4-6-9-17)23(18-10-7-11-19(27)12-18)24-20(28-16)13-26(2,3)14-21(24)29/h4-12,23,28H,13-15H2,1-3H3
Stored Murcko scaffold: O([CH]C1=CNC2=C([CH]CCC2)C1c3ccccc3)Cc4ccccc4

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.

1296768#13515
1367145#13519
CC1NC2CCCC(=O)C=2C(c2ccc(C)cc2)C=1C(=O)OCc1ccccc1#152175
CC1NC2CC(C)(C)CC(=O)C=2C(c2cccc(F)c2)C=1C(=O)OCc1ccccc1#152196
COc1ccc(cc1)C1C(=C(C)NC2CCCC(=O)C1=2)C(=O)OCc1ccccc1#152386
COc1ccc(COC(=O)C2C(c3ccc(Cl)cc3)C3C(=O)CCCC=3NC=2C)cc1#152606

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 527.395 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.004; 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 · 1708125