Molecule card · MolClass #16281

1954460

1954460: 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: 16281
InChIKey: CNMNYARQZWTGEQ-UHFFFAOYSA-N
Canonical SMILES: CC(C)OC(=O)c5c1CCCCc1sc5(NC(=O)c2cnn3C(CC(Nc23)c4ccc(C)cc4)C(F)(F)F)
Standard InChI: InChI=1S/C27H29F3N4O3S/c1-14(2)37-26(36)22-17-6-4-5-7-20(17)38-25(22)33-24(35)18-13-31-34-21(27(28,29)30)12-19(32-23(18)34)16-10-8-15(3)9-11-16/h8-11,13-14,19,21,32H,4-7,12H2,1-3H3,(H,33,35)
Stored Murcko scaffold: n1cc([CH]Nc2sc3c(c2)CCCC3)c4NC(c5ccccc5)CCn14

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 546.606 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.035; 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 · 1954460