Molecule card · MolClass #17872

1245088

1245088: 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: 17872
InChIKey: KHPYUNSBRUZWJU-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2c(C)c1c(nc(CC(=O)OC)nc1s2)N3CCN(CC3)c4ccc(F)cc4
Standard InChI: InChI=1S/C23H25FN4O4S/c1-4-32-23(30)20-14(2)19-21(25-17(13-18(29)31-3)26-22(19)33-20)28-11-9-27(10-12-28)16-7-5-15(24)6-8-16/h5-8H,4,9-13H2,1-3H3
Stored Murcko scaffold: n1cnc(c2ccsc12)N3CCN(c4ccccc4)CC3

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.

K913-0321#25015
K913-0335#25016
Cc1sc2ncnc(N3CCN(CC3)c3ccc(F)cc3)c2c1C#151740

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.534 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.386; 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 · 1245088