Molecule card · MolClass #17389

3035800

3035800: 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: 17389
InChIKey: AOGDLEWKISJHNM-UHFFFAOYSA-N
Canonical SMILES: CCN(C(=O)CSC4Nc1ccccc1c3nc2ccccc2n34)c5cccc(C)c5
Standard InChI: InChI=1S/C25H22N4OS/c1-3-28(18-10-8-9-17(2)15-18)23(30)16-31-25-27-20-12-5-4-11-19(20)24-26-21-13-6-7-14-22(21)29(24)25/h4-15H,3,16H2,1-2H3
Stored Murcko scaffold: [N]([CH]CSC1=Nc2ccccc2-c3nc4ccccc4n13)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: 3; 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: 58.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.535 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.075; 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 · 3035800