Molecule card · MolClass #13470

1512931

1512931: 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: 13470
InChIKey: LTMIZKVXZVNXNW-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)Oc2ccc3c(c2)c5CCCC4NCCn3c45
Standard InChI: InChI=1S/C21H22N2O2/c1-24-14-5-7-15(8-6-14)25-16-9-10-20-18(13-16)17-3-2-4-19-21(17)23(20)12-11-22-19/h5-10,13,19,22H,2-4,11-12H2,1H3
Stored Murcko scaffold: O(c1ccccc1)c2ccc3c(c2)c4c5n3CCNC5CCC4

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: 1; 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: 35.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 334.412 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.953; 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 · 1512931