Molecule card · MolClass #17607

1968409

1968409: 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: 17607
InChIKey: JPKDLASNKMAMAT-UHFFFAOYSA-N
Canonical SMILES: Cc1csc(n1)c4cc(C(=O)NNC(=O)OCCN2CCN(CC2)C3CCC(CN3)C(F)(F)F)sc4SC
Standard InChI: InChI=1S/C23H25F3N6O3S3/c1-14-13-37-20(28-14)16-11-17(38-21(16)36-2)19(33)29-30-22(34)35-10-9-31-5-7-32(8-6-31)18-4-3-15(12-27-18)23(24,25)26/h3-4,11-13H,5-10H2,1-2H3,(H,29,33)(H,30,34)
Stored Murcko scaffold: n1ccsc1-c2csc([CH]NN[CH]OCCN3CCN(c4ncccc4)CC3)c2

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 586.677 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.384; 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 · 1968409