Molecule card · MolClass #11302

1913284

1913284: 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: 11302
InChIKey: TVALHCOEXGZJKN-UHFFFAOYSA-N
Canonical SMILES: CCC2(CC)(C(=O)NC(=NCc1ccccc1)NC2(=O))
Standard InChI: InChI=1S/C15H19N3O2/c1-3-15(4-2)12(19)17-14(18-13(15)20)16-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3,(H2,16,17,18,19,20)
Stored Murcko scaffold: N(=C1N[CH]C[CH]N1)Cc2ccccc2

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 273.331 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.82; 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 · 1913284