Molecule card · MolClass #17863

3121966

3121966: 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: 17863
InChIKey: DURNCYDAOVCTLP-UHFFFAOYSA-N
Canonical SMILES: Cc4oc(nc4(CN1CCCC(C1)C(=O)NC3CCCc2ccccc23))c5cccc(c5)Cl
Standard InChI: InChI=1S/C27H30ClN3O2/c1-18-25(30-27(33-18)20-9-4-11-22(28)15-20)17-31-14-6-10-21(16-31)26(32)29-24-13-5-8-19-7-2-3-12-23(19)24/h2-4,7,9,11-12,15,21,24H,5-6,8,10,13-14,16-17H2,1H3,(H,29,32)
Stored Murcko scaffold: n1c(occ1CN2CCCC([CH]NC3c4ccccc4CCC3)C2)-c5ccccc5

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 464 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.66; 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 · 3121966