Molecule card · MolClass #18031

1521979

1521979: 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: 18031
InChIKey: BFQANTGWZCVHEO-UHFFFAOYSA-N
Canonical SMILES: O=C(CSc2nc1ccc(cc1s2)Nc3nc(nc(n3)N4CCOCC4)N5CCOCC5)NCc6ccco6
Standard InChI: InChI=1S/C25H28N8O4S2/c34-21(26-15-18-2-1-9-37-18)16-38-25-28-19-4-3-17(14-20(19)39-25)27-22-29-23(32-5-10-35-11-6-32)31-24(30-22)33-7-12-36-13-8-33/h1-4,9,14H,5-8,10-13,15-16H2,(H,26,34)(H,27,29,30,31)
Stored Murcko scaffold: n1c(nc(nc1N2CCOCC2)N3CCOCC3)Nc4ccc5nc(sc5c4)SC[CH]NCc6occc6

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 184.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 568.674 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.167; 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 · 1521979