Molecule card · MolClass #16115

1155755

1155755: 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: 16115
InChIKey: ULFAKDNEAPTMOR-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc2cccc3c1C(=O)N4CCCCCC4(Nc1sc23)
Standard InChI: InChI=1S/C17H17N3O2S/c1-10(21)18-12-7-5-6-11-14-16(23-15(11)12)19-13-8-3-2-4-9-20(13)17(14)22/h5-7H,2-4,8-9H2,1H3,(H,18,21)
Stored Murcko scaffold: N=1c2sc3ccccc3c2[CH]N4C1CCCCC4

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.

14738585#33113
Oc1cccc2c1sc1N=C3CCCCCN3C(=O)c12#151233
CC(C)(C)NCC(O)COc1c(Br)ccc2c1sc1N=C3CCCCCN3C(=O)c12#151538

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 327.403 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.156; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1155755