Molecule card · MolClass #11309

1913265

1913265: 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: 11309
InChIKey: HBCSPFFSJHXUQO-UHFFFAOYSA-N
Canonical SMILES: CCCCN1C(=O)NC(=O)C(CC)(CC)C1(=N)
Standard InChI: InChI=1S/C12H21N3O2/c1-4-7-8-15-9(13)12(5-2,6-3)10(16)14-11(15)17/h13H,4-8H2,1-3H3,(H,14,16,17)
Stored Murcko scaffold: [N]1[CH]N[CH]C[CH]1

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.

309-36-4#2760
Methohexital#9335
1918731#18148

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 239.315 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.331; 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 · 1913265