Molecule card · MolClass #15489

3034960

3034960: 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: 15489
InChIKey: YYSVYFRRJJVVRS-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CSc4ncnc3c4(nnn3(Cc2ccc(F)cc2))
Standard InChI: InChI=1S/C20H22FN7O3S/c1-2-31-20(30)27-9-7-26(8-10-27)16(29)12-32-19-17-18(22-13-23-19)28(25-24-17)11-14-3-5-15(21)6-4-14/h3-6,13H,2,7-12H2,1H3
Stored Murcko scaffold: n1nn(c2ncnc(SC[CH]N3CC[N]CC3)c12)Cc4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 459.499 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.317; 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 · 3034960