Molecule card · MolClass #11629

2121627

2121627: 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: 11629
InChIKey: PAZLDCLXTQATBO-JOCHJYFZSA-N
Canonical SMILES: FC(F)(F)c1cc(cc(c1)C(F)(F)F)NC(N4c2ccccc2n5cccc5(C4(C3CCCNC3)))=S
Standard InChI: InChI=1S/C25H16F6N4S/c26-24(27,28)16-11-17(25(29,30)31)13-18(12-16)33-23(36)35-20-7-2-1-6-19(20)34-10-4-8-21(34)22(35)15-5-3-9-32-14-15/h1-14,22H,(H,33,36)/t22-/m1/s1
Stored Murcko scaffold: n1cccc(c1)C2c3cccn3-c4ccccc4N2[CH]Nc5ccccc5

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 518.479 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.24; 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 · 2121627