Molecule card · MolClass #16009

1969288

1969288: 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: 16009
InChIKey: JLQCVPAHZKQHFY-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)c4cc5nc(cc(N1CCN(CC1)C(=O)OCCSCc2ccc3nonc3(c2))n5(n4))C(F)(F)F
Standard InChI: InChI=1S/C25H28F3N7O3S/c1-24(2,3)19-13-21-29-20(25(26,27)28)14-22(35(21)30-19)33-6-8-34(9-7-33)23(36)37-10-11-39-15-16-4-5-17-18(12-16)32-38-31-17/h4-5,12-14H,6-11,15H2,1-3H3
Stored Murcko scaffold: n1onc2cc(ccc12)CSCCO[CH]N3CCN(c4ccnc5ccnn54)CC3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 563.597 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.755; 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 · 1969288