Molecule card · MolClass #16177

3121138

3121138: 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: 16177
InChIKey: MLMODEDIQIFCME-UHFFFAOYSA-N
Canonical SMILES: CC2CCCN3C(=O)c4cc(C(=O)NC(C)c1ccccc1)sc4(NC23)
Standard InChI: InChI=1S/C20H17N3O2S/c1-12-7-6-10-23-17(12)22-19-15(20(23)25)11-16(26-19)18(24)21-13(2)14-8-4-3-5-9-14/h3-11,13H,1-2H3,(H,21,24)
Stored Murcko scaffold: N=1c2sc([CH]NCc3ccccc3)cc2[CH]N4C=CC=CC14

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 363.435 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.192; 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 · 3121138