Molecule card · MolClass #15716

1972699

1972699: 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: 15716
InChIKey: TVEROGKIQKRTTI-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c4c(csc4(NC(=O)CSc3nnc2n3(c1ccccc1s2)))c5ccco5
Standard InChI: InChI=1S/C21H16N4O4S3/c1-2-28-19(27)17-12(14-7-5-9-29-14)10-30-18(17)22-16(26)11-31-20-23-24-21-25(20)13-6-3-4-8-15(13)32-21/h3-10H,2,11H2,1H3,(H,22,26)
Stored Murcko scaffold: n1nc(SC[CH]Nc2scc(c2)-c3occc3)n4c1sc5ccccc54

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 180.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.575 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.348; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1972699