Molecule card · MolClass #16637

3121983

3121983: 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: 16637
InChIKey: JFCMLYGBBIEWNG-PCKMFZADSA-N
Canonical SMILES: CCc1ccc(cc1)C=C3C(=N)N4N=C(N2CCCC2)SC4(=NC3(=O))
Standard InChI: InChI=1S/C18H19N5OS/c1-2-12-5-7-13(8-6-12)11-14-15(19)23-17(20-16(14)24)25-18(21-23)22-9-3-4-10-22/h5-8,11,19H,2-4,9-10H2,1H3/b14-11+,19-15?
Stored Murcko scaffold: N=1[CH]C(=Cc2ccccc2)[CH]N3N=C(SC13)N4CCCC4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.443 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.224; 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 · 3121983