Molecule card · MolClass #14987

3121163

3121163: 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: 14987
InChIKey: MSUSBAQXAHMEON-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(=O)c4c(C1)nc(Nc3nc2c(F)cccc2s3)s4)
Standard InChI: InChI=1S/C16H14FN3OS2/c1-16(2)6-9-13(10(21)7-16)23-14(18-9)20-15-19-12-8(17)4-3-5-11(12)22-15/h3-5H,6-7H2,1-2H3,(H,18,19,20)
Stored Murcko scaffold: n1c(sc2ccccc12)Nc3nc4c(s3)[CH]CCC4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.433 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.391; 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 · 3121163