Structure of molecule 16664

Molecule card · MolClass #16664

3118624

3118624: 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
16664
InChIKey
ZCWLMTRSOULJKR-UHFFFAOYSA-N
Canonical SMILES
CC4(C)(C1CCC4(C)(c2nc(nnc12)SCC(=O)Nc3cccc(c3)C(F)(F)F))
Standard InChI
InChI=1S/C20H21F3N4OS/c1-18(2)13-7-8-19(18,3)16-15(13)26-27-17(25-16)29-10-14(28)24-12-6-4-5-11(9-12)20(21,22)23/h4-6,9,13H,7-8,10H2,1-3H3,(H,24,28)
Stored Murcko scaffold
n1nc2c(nc1SC[CH]Nc3ccccc3)C4CCC2C4

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.

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
93.07 Ų
CDK 2.12 · 2026-08-19
Molecular weight
422.469 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.377
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.

  • Auto-fluorescence Prediction

    Dataset #13 · 3118624