Molecule card · MolClass #17572

1676342

1676342: 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: 17572
InChIKey: GDFOKVWYKWTOSN-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)C4CC(=NN4(C(=O)CSc3nnc(CNC(=O)COc2ccccc2)n3(C)))c5cccs5
Standard InChI: InChI=1S/C28H28N6O3S2/c1-19-10-12-20(13-11-19)23-15-22(24-9-6-14-38-24)32-34(23)27(36)18-39-28-31-30-25(33(28)2)16-29-26(35)17-37-21-7-4-3-5-8-21/h3-14,23H,15-18H2,1-2H3,(H,29,35)
Stored Murcko scaffold: n1nc([nH]c1SC[CH]N2N=C(c3sccc3)CC2c4ccccc4)CN[CH]COc5ccccc5

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 155.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 560.694 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.462; 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 · 1676342