Molecule card · MolClass #13248

1122733

1122733: 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: 13248
InChIKey: ODAMADWMTXPCMS-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(=O)C4C(C1)Nc2ccccc2C4(NCc3ccc(cc3)Cl))
Standard InChI: InChI=1S/C22H21ClN2O/c1-22(2)11-18-20(19(26)12-22)21(16-5-3-4-6-17(16)25-18)24-13-14-7-9-15(23)10-8-14/h3-10H,11-13H2,1-2H3,(H,24,25)
Stored Murcko scaffold: n1c2ccccc2c(NCc3ccccc3)c4[CH]CCCc14

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.869 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.491; 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 · 1122733