Molecule card · MolClass #14945

1984814

1984814: 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: 14945
InChIKey: XAFUFPLEHHQOGE-UHFFFAOYSA-N
Canonical SMILES: Cc3ccccc3(OCc2nnc1n2(CC(C)S1))
Standard InChI: InChI=1S/C13H15N3OS/c1-9-5-3-4-6-11(9)17-8-12-14-15-13-16(12)7-10(2)18-13/h3-6,10H,7-8H2,1-2H3
Stored Murcko scaffold: n1nc(n2c1SCC2)COc3ccccc3

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 261.344 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.459; 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 · 1984814