Molecule card · MolClass #17711

1338428

1338428: 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: 17711
InChIKey: SLERUHSLMRNVML-UHFFFAOYSA-N
Canonical SMILES: OC(=O)C4Nc2c(cccc2(C(=O)N1CCCC1))C3C=CCC34
Standard InChI: InChI=1S/C18H20N2O3/c21-17(20-9-1-2-10-20)14-8-4-6-12-11-5-3-7-13(11)16(18(22)23)19-15(12)14/h3-6,8,11,13,16,19H,1-2,7,9-10H2,(H,22,23)
Stored Murcko scaffold: c1cc([CH]N2CCCC2)c3NCC4CC=CC4c3c1

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 312.364 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.842; 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 · 1338428