Molecule card · MolClass #18271

1988393

1988393: 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: 18271
InChIKey: XYFTUZKPOMZVNX-UHFFFAOYSA-N
Canonical SMILES: CCOc2ccc3nc(N1CCCC(C1)C(=O)NCCC(C)C)sc3(c2)
Standard InChI: InChI=1S/C20H29N3O2S/c1-4-25-16-7-8-17-18(12-16)26-20(22-17)23-11-5-6-15(13-23)19(24)21-10-9-14(2)3/h7-8,12,14-15H,4-6,9-11,13H2,1-3H3,(H,21,24)
Stored Murcko scaffold: n1c2ccccc2sc1N3CCCCC3

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.

3237357#10086
3040318#17106
C127-0095#24959
4245700#35430

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.53 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.152; 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 · 1988393