Molecule card · MolClass #16649

1980985

1980985: 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: 16649
InChIKey: YPVHXNDJAUBNJN-UHFFFAOYSA-N
Canonical SMILES: COc5ccccc5(NC(=O)CSc1nnc2c4cccc3cccc(c2(n1))c34)
Standard InChI: InChI=1S/C22H16N4O2S/c1-28-17-11-3-2-10-16(17)23-18(27)12-29-22-24-20-14-8-4-6-13-7-5-9-15(19(13)14)21(20)25-26-22/h2-11H,12H2,1H3,(H,23,27)
Stored Murcko scaffold: n1nc-2c(nc1SC[CH]Nc3ccccc3)-c4cccc5cccc2c54

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.455 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.42; 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 · 1980985