Molecule card · MolClass #11280

3003680

3003680: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 11280
InChIKey: CBZMISKYBRZYNJ-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(C=CC4C(C1)Nc2ccccc2C4(NCc3ccccc3))
Standard InChI: InChI=1S/C22H22N2/c1-22(2)13-12-18-20(14-22)24-19-11-7-6-10-17(19)21(18)23-15-16-8-4-3-5-9-16/h3-13H,14-15H2,1-2H3,(H,23,24)
Stored Murcko scaffold: n1c2ccccc2c(NCc3ccccc3)c4C=CCCc14

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: 24.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.424 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.376; 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.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 3003680
Xenopus Actin Polymerization
Dataset #12 · 3003680