Molecule card · MolClass #17950

3060196

3060196: 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: 17950
InChIKey: FKSGEKIXJAJHJF-ORAYPTAESA-N
Canonical SMILES: COc5c(CN1CCC2CCCNC2(C1))c(F)cc4C(=O)C(CN(C3CC3)c45)C(=O)O
Standard InChI: InChI=1S/C23H28FN3O4/c1-31-22-16(10-26-8-6-13-3-2-7-25-19(13)12-26)18(24)9-15-20(22)27(14-4-5-14)11-17(21(15)28)23(29)30/h9,11,13-14,19,25H,2-8,10,12H2,1H3,(H,29,30)/t13-,19+/m0/s1
Stored Murcko scaffold: C=1[CH]c2ccc(cc2N(C1)C3CC3)CN4CCC5CCCNC5C4

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.

COc1c(CN2CCC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12.Cl#155991

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 429.485 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.743; 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 · 3060196