Molecule card · MolClass #16955

1985774

1985774: 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: 16955
InChIKey: HLDLBIREFZNIGM-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)OCc2nnc(o2)SCC(=O)NC3CCCCC3(C)
Standard InChI: InChI=1S/C19H25N3O3S/c1-13-7-9-15(10-8-13)24-11-18-21-22-19(25-18)26-12-17(23)20-16-6-4-3-5-14(16)2/h7-10,14,16H,3-6,11-12H2,1-2H3,(H,20,23)
Stored Murcko scaffold: n1nc(oc1SC[CH]NC2CCCCC2)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: 2; 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: 102.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.487 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.944; 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 · 1985774