Molecule card · MolClass #17879

1978294

1978294: 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: 17879
InChIKey: GHNKMKWEKXBOFY-JVHNBCIUSA-N
Canonical SMILES: CCOc2cc(ccc2(OCCN1CCOCC1))C=C3C(=O)N(C(=N)S3)c4nonc4(N)
Standard InChI: InChI=1S/C20H24N6O5S/c1-2-29-15-11-13(3-4-14(15)30-10-7-25-5-8-28-9-6-25)12-16-19(27)26(20(22)32-16)18-17(21)23-31-24-18/h3-4,11-12,22H,2,5-10H2,1H3,(H2,21,23)/b16-12-,22-20?
Stored Murcko scaffold: n1onc(c1)N2[CH]SC(=Cc3ccc(OCCN4CCOCC4)cc3)[CH]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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 165.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 460.509 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.991; 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 · 1978294