Molecule card · MolClass #16889

1988577

1988577: 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: 16889
InChIKey: RZODFBMWAVERKK-UHFFFAOYSA-N
Canonical SMILES: CC1CCCC(C)N1c4nnc(NC(=O)c3c(C)onc3(c2ccccc2))s4
Standard InChI: InChI=1S/C20H23N5O2S/c1-12-8-7-9-13(2)25(12)20-23-22-19(28-20)21-18(26)16-14(3)27-24-17(16)15-10-5-4-6-11-15/h4-6,10-13H,7-9H2,1-3H3,(H,21,22,26)
Stored Murcko scaffold: n1nc(sc1N[CH]c2conc2-c3ccccc3)N4CCCCC4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.496 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.749; 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 · 1988577