Molecule card · MolClass #17390

1604660

1604660: 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: 17390
InChIKey: PXWFZIYZXQMZEY-UHFFFAOYSA-N
Canonical SMILES: CCC(C(=O)N3c1ccccc1Sc2ccccc23)Sc5nnnn5(c4ccccc4)
Standard InChI: InChI=1S/C23H19N5OS2/c1-2-19(31-23-24-25-26-28(23)16-10-4-3-5-11-16)22(29)27-17-12-6-8-14-20(17)30-21-15-9-7-13-18(21)27/h3-15,19H,2H2,1H3
Stored Murcko scaffold: n1nc(SC[CH]N2c3ccccc3Sc4ccccc42)n(n1)-c5ccccc5

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.563 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.997; 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 · 1604660