Molecule card · MolClass #16489

1910109

1910109: 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: 16489
InChIKey: XCPRGPXBMTUVTC-UHFFFAOYSA-N
Canonical SMILES: CC(C)c1ccc(cc1)Sc4ncnc3c4(c(C)c(C)n3(Cc2ccccc2))
Standard InChI: InChI=1S/C24H25N3S/c1-16(2)20-10-12-21(13-11-20)28-24-22-17(3)18(4)27(23(22)25-15-26-24)14-19-8-6-5-7-9-19/h5-13,15-16H,14H2,1-4H3
Stored Murcko scaffold: n1cnc2c(ccn2Cc3ccccc3)c1Sc4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.542 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.209; 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 · 1910109