Molecule card · MolClass #17964

3121422

3121422: 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: 17964
InChIKey: VKQHJFJZIKNDEX-UHFFFAOYSA-N
Canonical SMILES: CCC(C(=O)Nc1ccccc1(F))n2c4CNCCc4(nc2SCc3ccc(F)cc3)
Standard InChI: InChI=1S/C23H20F2N4OS/c1-2-20(22(30)27-18-6-4-3-5-17(18)25)29-21-13-26-12-11-19(21)28-23(29)31-14-15-7-9-16(24)10-8-15/h3-13,20H,2,14H2,1H3,(H,27,30)
Stored Murcko scaffold: n1ccc2nc(SCc3ccccc3)n(c2c1)C[CH]Nc4ccccc4

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.

22411719#44832
22411932#47691

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 438.495 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.515; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3121422