Molecule card · MolClass #17511

2068894

2068894: 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: 17511
InChIKey: YKFHHFLMIQNQAY-WFVPKAAFSA-N
Canonical SMILES: CC(=Cc1ccccc1)C=C3C(=O)N(CCC(=O)Nc2nc(C)cs2)C(=S)S3
Standard InChI: InChI=1S/C20H19N3O2S3/c1-13(10-15-6-4-3-5-7-15)11-16-18(25)23(20(26)28-16)9-8-17(24)22-19-21-14(2)12-27-19/h3-7,10-12H,8-9H2,1-2H3,(H,21,22,24)/b13-10+,16-11+
Stored Murcko scaffold: n1ccsc1N[CH]CCN2[CH]SC(=CC=Cc3ccccc3)[CH]2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 429.583 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.014; 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 · 2068894