Molecule card · MolClass #18027

1953726

1953726: 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: 18027
InChIKey: OFKHODJHGGYCSG-UHFFFAOYSA-N
Canonical SMILES: C#CCOC(=O)c1c(C)onc1c2c(cccc2Cl)Cl
Standard InChI: InChI=1S/C14H9Cl2NO3/c1-3-7-19-14(18)11-8(2)20-17-13(11)12-9(15)5-4-6-10(12)16/h1,4-6H,7H2,2H3
Stored Murcko scaffold: n1occc1-c2ccccc2

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.

24817426#32631
26659446#32783
22404704#34911
4241238#41982
24817421#43838
14738006#46274
4249733#46300
24821709#47320
17406615#51154
CD 05753#80386
RF 00040#80595
CCN(CC)CCNC(=O)c1c(C)onc1c1c(Cl)cccc1Cl#154394
Cc1onc(c1C(=O)OCC(F)(F)F)c1c(Cl)cccc1Cl#154411

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 310.133 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.534; 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 · 1953726