Molecule card · MolClass #14791

3442340

3442340: 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: 14791
InChIKey: SBAPFBZXXVHJOS-UHFFFAOYSA-N
Canonical SMILES: CC(C)CC(Nc1ncnc3c1c2CCCc2s3)C(=O)O
Standard InChI: InChI=1S/C15H19N3O2S/c1-8(2)6-10(15(19)20)18-13-12-9-4-3-5-11(9)21-14(12)17-7-16-13/h7-8,10H,3-6H2,1-2H3,(H,19,20)(H,16,17,18)
Stored Murcko scaffold: n1cnc2sc3c(c2c1)CCC3

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.

CCSC1=Nc2sc3CCCc3c2C(=O)N1CC(C)=C#151237
CSc1nc(N)c2c3CCCc3sc2n1#153541

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 305.397 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.407; 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 · 3442340