Molecule card · MolClass #17295

1587031

1587031: 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: 17295
InChIKey: UVJQMYDWPIZQDI-UHFFFAOYSA-N
Canonical SMILES: Cc2c1c(ncnc1sc2C(=O)N3CCC4(CC3)(OCCO4))N5CCN(CC5)c6ccccc6(F)
Standard InChI: InChI=1S/C25H28FN5O3S/c1-17-20-22(30-12-10-29(11-13-30)19-5-3-2-4-18(19)26)27-16-28-23(20)35-21(17)24(32)31-8-6-25(7-9-31)33-14-15-34-25/h2-5,16H,6-15H2,1H3
Stored Murcko scaffold: n1cnc(c2cc(sc12)[CH]N3CCC4(OCCO4)CC3)N5CCN(c6ccccc6)CC5

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 497.587 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.636; 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 · 1587031