Molecule card · MolClass #12487

1354657

1354657: 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: 12487
InChIKey: MMSXRWNFSXWXPU-UHFFFAOYSA-N
Canonical SMILES: CC3CN(C)C(c1ccccc1)C(C)C23(NC(=O)NC2(=O))
Standard InChI: InChI=1S/C16H21N3O2/c1-10-9-19(3)13(12-7-5-4-6-8-12)11(2)16(10)14(20)17-15(21)18-16/h4-8,10-11,13H,9H2,1-3H3,(H2,17,18,20,21)
Stored Murcko scaffold: c1ccc(cc1)C2NCCC3([CH]N[CH]N3)C2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 287.357 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.263; 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 · 1354657