Molecule card · MolClass #17798

2063276

2063276: 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: 17798
InChIKey: HFIMLVGZXXPZBF-UHFFFAOYSA-N
Canonical SMILES: COc2cc(c(C)cc2(NCC(=O)NC1CCCNC1Cl))Cl
Standard InChI: InChI=1S/C15H15Cl2N3O2/c1-9-6-12(13(22-2)7-10(9)16)19-8-14(21)20-11-4-3-5-18-15(11)17/h3-7,19H,8H2,1-2H3,(H,20,21)
Stored Murcko scaffold: n1cccc(c1)N[CH]CNc2ccccc2

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 340.205 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.361; 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 · 2063276