Molecule card · MolClass #18488

1667908

1667908: 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: 18488
InChIKey: JJNZARCTZVMGKH-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)N1CCC(CC1)N2C(=O)c4ccccc4(NC2SCc3cc(F)ccc3(F))
Standard InChI: InChI=1S/C23H23F2N3O3S/c1-2-31-23(30)27-11-9-17(10-12-27)28-21(29)18-5-3-4-6-20(18)26-22(28)32-14-15-13-16(24)7-8-19(15)25/h3-8,13,17H,2,9-12,14H2,1H3
Stored Murcko scaffold: N1=C(SCc2ccccc2)N([CH]c3ccccc13)C4CC[N]CC4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 459.511 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.042; 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 · 1667908