Molecule card · MolClass #17441

1976826

1976826: 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: 17441
InChIKey: PLBYPFPYXDTYAM-UHFFFAOYSA-N
Canonical SMILES: CCN3C2NC(N(c1ccccc1)C(=O)C2SC3=S)SCC(=O)NCc4ccco4
Standard InChI: InChI=1S/C20H18N4O3S3/c1-2-23-17-16(30-20(23)28)18(26)24(13-7-4-3-5-8-13)19(22-17)29-12-15(25)21-11-14-9-6-10-27-14/h3-10H,2,11-12H2,1H3,(H,21,25)
Stored Murcko scaffold: N1=C(SC[CH]NCc2occc2)N([CH]C=3S[CH]NC13)c4ccccc4

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: 116.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 458.581 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.558; 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 · 1976826