Molecule card · MolClass #16260

1977803

1977803: 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: 16260
InChIKey: PATYZDYDARAFJE-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1nc(cs1)C34(CC2CC(CC(C2)C3)C4))C5C(O)c7cccc6CCN(C5(=O))c67
Standard InChI: InChI=1S/C25H25N3O3S/c29-21-17-3-1-2-16-4-5-28(20(16)17)23(31)19(21)22(30)27-24-26-18(12-32-24)25-9-13-6-14(10-25)8-15(7-13)11-25/h1-3,12-15,29H,4-11H2,(H,26,27,30)
Stored Murcko scaffold: n1c(scc1C23CC4CC(CC(C4)C2)C3)N[CH]C5=Cc6cccc7c6N([CH]5)CC7

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.551 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.095; 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 · 1977803