Molecule card · MolClass #17363

3120305

3120305: 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: 17363
InChIKey: DAVPECUBJSEQHW-UHFFFAOYSA-N
Canonical SMILES: CCC(C(=O)Nc1cccc(c1)OC)n2c4ncccc4(nc2SCc3ccc(C)cc3)
Standard InChI: InChI=1S/C25H26N4O2S/c1-4-22(24(30)27-19-7-5-8-20(15-19)31-3)29-23-21(9-6-14-26-23)28-25(29)32-16-18-12-10-17(2)11-13-18/h5-15,22H,4,16H2,1-3H3,(H,27,30)
Stored Murcko scaffold: n1cccc2nc(SCc3ccccc3)n(c12)C[CH]Nc4ccccc4

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.567 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.41; 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 · 3120305