Molecule card · MolClass #16201

1667194

1667194: 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: 16201
InChIKey: SZVQRCCJPPUGTQ-UHFFFAOYSA-N
Canonical SMILES: CC=3NC=1CCCC(=O)C=1C(C2CCCNC2)C=3C(=O)OC4CCCCC4
Standard InChI: InChI=1S/C22H26N2O3/c1-14-19(22(26)27-16-8-3-2-4-9-16)20(15-7-6-12-23-13-15)21-17(24-14)10-5-11-18(21)25/h6-7,12-13,16,20,24H,2-5,8-11H2,1H3
Stored Murcko scaffold: n1cccc(c1)C2C([CH]OC3CCCCC3)=CNC4=C2[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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.454 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.309; 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 · 1667194