Molecule card · MolClass #16120

3121810

3121810: 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: 16120
InChIKey: XMECGWUUPWWTSJ-UHFFFAOYSA-N
Canonical SMILES: CC(C)CN4C(=O)c1c(ccs1)N3C4(C(c2ccccc2)SC3=S)
Standard InChI: InChI=1S/C18H16N2OS3/c1-11(2)10-19-16-14(12-6-4-3-5-7-12)24-18(22)20(16)13-8-9-23-15(13)17(19)21/h3-9,11H,10H2,1-2H3
Stored Murcko scaffold: s1ccc2c1[CH]NC3=C(S[CH]N23)c4ccccc4

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: 77.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 372.531 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.9; 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 · 3121810