Molecule card · MolClass #15432

1945068

1945068: 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: 15432
InChIKey: OMLSVPSRIXLMBL-GDNBJRDFSA-N
Canonical SMILES: CCOC(=O)c2c1CCCCc1sc2n4c(C)cc(C=C3NC(NC3(=O))=S)c4(C)
Standard InChI: InChI=1S/C21H23N3O3S2/c1-4-27-20(26)17-14-7-5-6-8-16(14)29-19(17)24-11(2)9-13(12(24)3)10-15-18(25)23-21(28)22-15/h9-10H,4-8H2,1-3H3,(H2,22,23,25,28)/b15-10-
Stored Murcko scaffold: s1c(cc2c1CCCC2)-n3ccc(C=C4[CH]N[CH]N4)c3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 429.559 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.616; 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 · 1945068