Molecule card · MolClass #15119

1985721

1985721: 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: 15119
InChIKey: MOXSXSBAARTUGT-UHFFFAOYSA-N
Canonical SMILES: CC(C)Cc3nnc(NC(=O)CSC2NC(=O)CC(N)N2(c1ccccc1))s3
Standard InChI: InChI=1S/C18H20N6O2S2/c1-11(2)8-16-22-23-17(28-16)20-15(26)10-27-18-21-14(25)9-13(19)24(18)12-6-4-3-5-7-12/h3-7,9,11H,8,10,19H2,1-2H3,(H,20,23,26)
Stored Murcko scaffold: n1nc(sc1)N[CH]CSC2=N[CH]C=CN2c3ccccc3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 151.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.523 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.492; 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 · 1985721