Molecule card · MolClass #17294

3024437

3024437: 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: 17294
InChIKey: QYKBGSDOMATGLR-UHFFFAOYSA-N
Canonical SMILES: CCC2(C)(Cc3nc4NC(N(Cc1ccccc1)C(=O)c4(cc3(CO2)))SCC(=O)c5ccccc5)
Standard InChI: InChI=1S/C28H27N3O3S/c1-3-28(2)15-23-21(17-34-28)14-22-25(29-23)30-27(35-18-24(32)20-12-8-5-9-13-20)31(26(22)33)16-19-10-6-4-7-11-19/h4-14H,3,15-18H2,1-2H3
Stored Murcko scaffold: N=1c2nc3c(cc2[CH]N(C1SC[CH]c4ccccc4)Cc5ccccc5)COCC3

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 485.599 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.318; 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 · 3024437