Molecule card · MolClass #18041

3120950

3120950: 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: 18041
InChIKey: CPVBFAPCYYMJNH-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)CSc5nnc4n(CCOc2ccccc2)c3ccccc3n45
Standard InChI: InChI=1S/C23H20N4OS/c1-3-9-18(10-4-1)17-29-23-25-24-22-26(15-16-28-19-11-5-2-6-12-19)20-13-7-8-14-21(20)27(22)23/h1-14H,15-17H2
Stored Murcko scaffold: n1nc2n(c1SCc3ccccc3)c4ccccc4n2CCOc5ccccc5

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: 0; 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: 69.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.498 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.561; 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 · 3120950