Molecule card · MolClass #13515

1296768

1296768: 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: 13515
InChIKey: GLGKQIQLKWHGEP-UHFFFAOYSA-N
Canonical SMILES: COc1cc(ccc1(O))C3C(=C(C)NC=2CC(C)(C)CC(=O)C=23)C(=O)OCc4ccccc4
Standard InChI: InChI=1S/C27H29NO5/c1-16-23(26(31)33-15-17-8-6-5-7-9-17)24(18-10-11-20(29)22(12-18)32-4)25-19(28-16)13-27(2,3)14-21(25)30/h5-12,24,28-29H,13-15H2,1-4H3
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.

1708125#13041
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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.524 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.472; 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 · 1296768