Molecule card · MolClass #16843

1494178

1494178: 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: 16843
InChIKey: JTTSVTAKEAMSPB-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(no1)NC(=O)CSC4Nc2ccccc2C(=O)N4(CCc3ccccc3)
Standard InChI: InChI=1S/C22H20N4O3S/c1-15-13-19(25-29-15)24-20(27)14-30-22-23-18-10-6-5-9-17(18)21(28)26(22)12-11-16-7-3-2-4-8-16/h2-10,13H,11-12,14H2,1H3,(H,24,25,27)
Stored Murcko scaffold: n1occc1N[CH]CSC2=Nc3ccccc3[CH]N2CCc4ccccc4

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 420.486 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.296; 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 · 1494178