Molecule card · MolClass #16259

1473827

1473827: 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: 16259
InChIKey: HOZXIWMOIWTMEO-UHFFFAOYSA-N
Canonical SMILES: Cc3c(C)sc4NCN(CC(=O)NCC(=O)N1CCN(CC1)C2CCCCN2)C(=O)c34
Standard InChI: InChI=1S/C21H24N6O3S/c1-14-15(2)31-20-19(14)21(30)27(13-24-20)12-17(28)23-11-18(29)26-9-7-25(8-10-26)16-5-3-4-6-22-16/h3-6,13H,7-12H2,1-2H3,(H,23,28)
Stored Murcko scaffold: n1ccccc1N2CCN([CH]CN[CH]CN3C=Nc4sccc4[CH]3)CC2

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 440.521 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.43; 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 · 1473827