Molecule card · MolClass #18068

1936753

1936753: 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: 18068
InChIKey: QVMGXDUTRPQTOO-UHFFFAOYSA-N
Canonical SMILES: O=C3Nc1ccccc1C3(=NNC(N2CCCC2)=S)
Standard InChI: InChI=1S/C13H14N4OS/c18-12-11(9-5-1-2-6-10(9)14-12)15-16-13(19)17-7-3-4-8-17/h1-2,5-6H,3-4,7-8H2,(H,16,19)(H,14,15,18)
Stored Murcko scaffold: N(N[CH]N1CCCC1)=C2[CH]Nc3ccccc23

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 274.343 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.283; 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 · 1936753