Molecule card · MolClass #13695

1922987

1922987: 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: 13695
InChIKey: BBKIXSVVTNVOLI-MHWRWJLKSA-N
Canonical SMILES: CCCCCC2CC2(C(=O)NN=Cc1ccc(C)o1)
Standard InChI: InChI=1S/C15H22N2O2/c1-3-4-5-6-12-9-14(12)15(18)17-16-10-13-8-7-11(2)19-13/h7-8,10,12,14H,3-6,9H2,1-2H3,(H,17,18)/b16-10+
Stored Murcko scaffold: N(=Cc1occc1)N[CH]C2CC2

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 262.348 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.531; 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 · 1922987