Molecule card · MolClass #13672

1460682

1460682: 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: 13672
InChIKey: BTTMOZHWPWUFHV-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c3ccccc3(NC1CC=2CCCC(C)(C)C=2(CC1(C)(C)))
Standard InChI: InChI=1S/C22H31NO2/c1-21(2)12-8-9-15-13-19(22(3,4)14-17(15)21)23-18-11-7-6-10-16(18)20(24)25-5/h6-7,10-11,19,23H,8-9,12-14H2,1-5H3
Stored Murcko scaffold: c1ccc(cc1)NC2CC3=C(CCCC3)CC2

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 341.488 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.665; 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 · 1460682