Molecule card · MolClass #17850

1966546

1966546: 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: 17850
InChIKey: FNIYWFDYHDAHRR-UHFFFAOYSA-N
Canonical SMILES: Cn1c(cnc1SC)C(=O)NNC(=O)OCCN2CCN(CC2)Cc3cc4ccccc4(o3)
Standard InChI: InChI=1S/C22H28N6O4S/c1-26-18(14-23-21(26)33-2)20(29)24-25-22(30)31-12-11-27-7-9-28(10-8-27)15-17-13-16-5-3-4-6-19(16)32-17/h3-6,13-14H,7-12,15H2,1-2H3,(H,24,29)(H,25,30)
Stored Murcko scaffold: n1c[nH]c(c1)[CH]NN[CH]OCCN2CCN(Cc3oc4ccccc4c3)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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.562 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.399; 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 · 1966546