Molecule card · MolClass #17947

3034304

3034304: 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: 17947
InChIKey: FHCLGCYTCWCIEX-UHFFFAOYSA-N
Canonical SMILES: COc1cc(OC)c(cc1N(C)C(=O)c2ccc4c(c2)NC3CCCCCN3C4(=O))Cl
Standard InChI: InChI=1S/C23H24ClN3O4/c1-26(18-12-16(24)19(30-2)13-20(18)31-3)22(28)14-8-9-15-17(11-14)25-21-7-5-4-6-10-27(21)23(15)29/h8-9,11-13H,4-7,10H2,1-3H3
Stored Murcko scaffold: [N]([CH]c1ccc2[CH]N3C(=Nc2c1)CCCCC3)c4ccccc4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 441.908 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.469; 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 · 3034304