Molecule card · MolClass #13586

1429108

1429108: 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: 13586
InChIKey: CVGCNFJBEPEVHB-UHFFFAOYSA-N
Canonical SMILES: CN(C)c1ccc(cc1)C(c2ccc(cc2)N(C)C)=C4CN3CCC4(CC3)
Standard InChI: InChI=1S/C24H31N3/c1-25(2)21-9-5-19(6-10-21)24(20-7-11-22(12-8-20)26(3)4)23-17-27-15-13-18(23)14-16-27/h5-12,18H,13-17H2,1-4H3
Stored Murcko scaffold: c1ccc(cc1)C(c2ccccc2)=C3CN4CCC3CC4

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 9.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.524 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.498; 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 · 1429108