Molecule card · MolClass #17466

3123505

3123505: 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: 17466
InChIKey: DULCVTCPKMKQOM-UHFFFAOYSA-N
Canonical SMILES: CNC(=O)c1ccc(cc1)Cn2c4CNCCc4(nc2SCc3ccc(F)cc3)
Standard InChI: InChI=1S/C22H19FN4OS/c1-24-21(28)17-6-2-15(3-7-17)13-27-20-12-25-11-10-19(20)26-22(27)29-14-16-4-8-18(23)9-5-16/h2-12H,13-14H2,1H3,(H,24,28)
Stored Murcko scaffold: n1ccc2nc(SCc3ccccc3)n(c2c1)Cc4ccccc4

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.478 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.756; 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 · 3123505