Molecule card · MolClass #16742

1973965

1973965: 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: 16742
InChIKey: HPKFDKVYYXYMAE-VHEBQXMUSA-N
Canonical SMILES: CCOC(=O)c3c1CCCCc1sc3(NC(=O)CC2C(=O)N(C)C(=NC)S2)
Standard InChI: InChI=1S/C18H23N3O4S2/c1-4-25-17(24)14-10-7-5-6-8-11(10)26-15(14)20-13(22)9-12-16(23)21(3)18(19-2)27-12/h12H,4-9H2,1-3H3,(H,20,22)/b19-18+
Stored Murcko scaffold: [N]1[CH]SC([CH]1)C[CH]Nc2sc3c(c2)CCCC3

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 409.526 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.964; 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 · 1973965