Molecule card · MolClass #17676

3024091

3024091: 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: 17676
InChIKey: OMRRTOHSZWQOSS-MHWRWJLKSA-N
Canonical SMILES: CC(C)N3C(=O)C(=Cc1cc(C)n(c1(C))C2CCNCC2)SC3(=O)
Standard InChI: InChI=1S/C18H19N3O2S/c1-11(2)20-17(22)16(24-18(20)23)10-14-9-12(3)21(13(14)4)15-5-7-19-8-6-15/h5-11H,1-4H3/b16-10+
Stored Murcko scaffold: n1ccc(cc1)-n2ccc(C=C3S[CH][N][CH]3)c2

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: 3; 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: 80.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 341.429 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.501; 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 · 3024091