Molecule card · MolClass #14742

1974415

1974415: 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: 14742
InChIKey: DAENUGXBZCCKJH-UHFFFAOYSA-N
Canonical SMILES: N#Cc4ccsc4(NC(=O)CSc3ncnc2c3(c1CCCCc1s2))
Standard InChI: InChI=1S/C17H14N4OS3/c18-7-10-5-6-23-15(10)21-13(22)8-24-16-14-11-3-1-2-4-12(11)25-17(14)20-9-19-16/h5-6,9H,1-4,8H2,(H,21,22)
Stored Murcko scaffold: n1cnc(SC[CH]Nc2sccc2)c3c1sc4c3CCCC4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 160.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.518 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.755; 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 · 1974415