Molecule card · MolClass #12925

1916833

1916833: 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: 12925
InChIKey: BLMQPFNXVFXTEM-REPVBDINSA-N
Canonical SMILES: CCN3C(=CC=Nc1ccccc1)Oc2ccc(cc23)c4ccccc4
Standard InChI: InChI=1S/C23H20N2O/c1-2-25-21-17-19(18-9-5-3-6-10-18)13-14-22(21)26-23(25)15-16-24-20-11-7-4-8-12-20/h3-17H,2H2,1H3/b23-15-,24-16+
Stored Murcko scaffold: N(=CC=C1Oc2ccc(cc2N1)-c3ccccc3)c4ccccc4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 24.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 340.419 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.504; 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 · 1916833