Molecule card · MolClass #18249

1987229

1987229: 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: 18249
InChIKey: DPWWPZNLWUXWKM-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)c4noc(CCC(=O)N3CCCc2ccccc23)n4
Standard InChI: InChI=1S/C21H21N3O2/c1-15-8-10-17(11-9-15)21-22-19(26-23-21)12-13-20(25)24-14-4-6-16-5-2-3-7-18(16)24/h2-3,5,7-11H,4,6,12-14H2,1H3
Stored Murcko scaffold: n1oc(nc1-c2ccccc2)CC[CH]N3c4ccccc4CCC3

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.411 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.611; 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 · 1987229