Molecule card · MolClass #12604

1914610

1914610: 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: 12604
InChIKey: DQLVHVUHTFALSL-VTRIOTMOSA-N
Canonical SMILES: CN5c1ccccc1C(C)(C)C5(=CC=NN=C3c4ccccc4(c2ccccc23))
Standard InChI: InChI=1S/C26H23N3/c1-26(2)22-14-8-9-15-23(22)29(3)24(26)16-17-27-28-25-20-12-6-4-10-18(20)19-11-5-7-13-21(19)25/h4-17H,1-3H3/b24-16-,27-17+
Stored Murcko scaffold: N(N=C1c2ccccc2-c3ccccc13)=CC=C4Nc5ccccc5C4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 27.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 377.482 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.718; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1914610