Molecule card · MolClass #15371

3120342

3120342: 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: 15371
InChIKey: BJRKXPAFTFZQSY-UHFFFAOYSA-N
Canonical SMILES: CCN3C(NC1c4cc(C)ccc4(OC23(CCCC12)))=S
Standard InChI: InChI=1S/C16H20N2OS/c1-3-18-15(20)17-14-11-9-10(2)6-7-13(11)19-16(18)8-4-5-12(14)16/h6-7,9,12,14H,3-5,8H2,1-2H3,(H,17,20)
Stored Murcko scaffold: [N]1[CH]NC2c3ccccc3OC14CCCC24

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 288.409 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.569; 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 · 3120342