Molecule card · MolClass #17365

1988880

1988880: 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: 17365
InChIKey: ULPYOSMQPDGCGE-UHFFFAOYSA-N
Canonical SMILES: O=C(CSC3Nc4c1ccccc1sc4(C(=O)N3(Cc2ccccc2)))NCC5CCCO5
Standard InChI: InChI=1S/C24H23N3O3S2/c28-20(25-13-17-9-6-12-30-17)15-31-24-26-21-18-10-4-5-11-19(18)32-22(21)23(29)27(24)14-16-7-2-1-3-8-16/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,25,28)
Stored Murcko scaffold: N1=C(SC[CH]NCC2OCCC2)N([CH]c3sc4ccccc4c13)Cc5ccccc5

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 465.591 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.405; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1988880