Molecule card · MolClass #16501

1940667

1940667: 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: 16501
InChIKey: YAANXFGZAAJQBK-LPYMAVHISA-N
Canonical SMILES: C=CCc3cccc(C=NNC(=O)CSc2nc1ccccc1n2(CC))c3(O)
Standard InChI: InChI=1S/C21H22N4O2S/c1-3-8-15-9-7-10-16(20(15)27)13-22-24-19(26)14-28-21-23-17-11-5-6-12-18(17)25(21)4-2/h3,5-7,9-13,27H,1,4,8,14H2,2H3,(H,24,26)/b22-13+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]CSc2nc3ccccc3[nH]2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.492 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.225; 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 · 1940667