Molecule card · MolClass #15854

3118641

3118641: 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: 15854
InChIKey: GAOZXYWANKNIOX-GDNBJRDFSA-N
Canonical SMILES: CC2CCC3NC(C(C=C1C(=O)N(C)C(=S)S1)C(=O)N3(C2))Sc4ccccc4
Standard InChI: InChI=1S/C20H15N3O2S3/c1-12-8-9-16-21-17(27-13-6-4-3-5-7-13)14(18(24)23(16)11-12)10-15-19(25)22(2)20(26)28-15/h3-11H,1-2H3/b15-10-
Stored Murcko scaffold: [N]1[CH]SC([CH]1)=CC=2[CH]N3C=CC=CC3=NC2Sc4ccccc4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.551 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.319; 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 · 3118641