Molecule card · MolClass #13704

1923077

1923077: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 13704
InChIKey: QAUTZGDPUMEVAJ-QCKNELIISA-N
Canonical SMILES: c1ccc(cc1)N5CCC4C(N=C3CCCN3(c2ccc(c(c2)Cl)Cl))c6ccccc6(NC45)
Standard InChI: InChI=1S/C27H22Cl2N4/c28-22-13-12-19(17-23(22)29)32-15-6-11-25(32)31-26-20-9-4-5-10-24(20)30-27-21(26)14-16-33(27)18-7-2-1-3-8-18/h1-5,7-10,12-13,17H,6,11,14-16H2/b31-25+
Stored Murcko scaffold: n1c2ccccc2c(N=C3N(c4ccccc4)CCC3)c5c1N(c6ccccc6)CC5

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 31.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 473.397 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.771; 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 · 1923077